Metabolite 3‐(5‐([(3Z)‐6‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid

Name

3‐(5‐([(3Z)‐6‐hydroxy‐2‐oxo‐2,3‐dihydro‐1H‐indol‐3‐ylidene]methyl)‐2,4‐dimethyl‐1H‐pyrrol‐3‐yl)propanoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

GMQ6M46MXD

CAS number

Not Available

Weight

Average: 326.352
Monoisotopic: 326.126657068

Chemical Formula

C₁₈H₁₈N₂O₄

InChI Key

YEVBDKUJUCJAMN-ZSOIEALJSA-N

InChI

InChI=1S/C18H18N2O4/c1-9-12(5-6-17(22)23)10(2)19-15(9)8-14-13-4-3-11(21)7-16(13)20-18(14)24/h3-4,7-8,19,21H,5-6H2,1-2H3,(H,20,24)(H,22,23)/b14-8-

IUPAC Name

3-(5-{[(3Z)-6-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C1=C(N([H])C(\C([H])=C2/C(=O)N([H])C3=C([H])C(O)=C([H])C([H])=C23)=C1C([H])([H])[H])C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056u-0039000000-aa6dd92d6906d32f3781
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-eec28d4ddbfd70390abc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-069r-0093000000-9b1a19a42be3d1a5bb60
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-0095000000-f6756c54a934e4b7a7f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02ta-0291000000-7f437be5ce6d7ca0973b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-1390000000-368bcc676ac0b85fc773

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.37224	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.49376	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.40628	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties