CID 9949238

Gmq6m46mxd

Structural Information

Molecular Formula
C18H18N2O4
SMILES
CC1=C(NC(=C1CCC(=O)O)C)/C=C\2/C3=C(C=C(C=C3)O)NC2=O
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-
InChIKey
YEVBDKUJUCJAMN-ZSOIEALJSA-N
Compound name
3-[5-[(Z)-(6-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

326.12665 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13393 178.9
[M+Na]+ 349.11587 188.3
[M+NH4]+ 344.16047 183.1
[M+K]+ 365.08981 187.8
[M-H]- 325.11937 177.8
[M+Na-2H]- 347.10132 179.1
[M]+ 326.12610 179.3
[M]- 326.12720 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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