CID 16741636

(z)-4-[1-[(4-cyanophenyl)methyl]-5-methoxy-indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C21H16N2O5
SMILES
COC1=CC2=C(C=C1)N(C=C2/C(=C/C(=O)C(=O)O)/O)CC3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H16N2O5/c1-28-15-6-7-18-16(8-15)17(19(24)9-20(25)21(26)27)12-23(18)11-14-4-2-13(10-22)3-5-14/h2-9,12,24H,11H2,1H3,(H,26,27)/b19-9-
InChIKey
XYCZICNEVIHEQD-OCKHKDLRSA-N
Compound name
(Z)-4-[1-[(4-cyanophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.10593 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11321 195.0
[M+Na]+ 399.09515 204.6
[M-H]- 375.09865 197.5
[M+NH4]+ 394.13975 205.0
[M+K]+ 415.06909 197.6
[M+H-H2O]+ 359.10319 180.3
[M+HCOO]- 421.10413 209.3
[M+CH3COO]- 435.11978 222.9
[M+Na-2H]- 397.08060 192.8
[M]+ 376.10538 192.6
[M]- 376.10648 192.6
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

No patent data available for this compound.