CID 11703059

(z)-4-(1-benzyl-5-methoxy-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C20H17NO5
SMILES
COC1=CC2=C(C=C1)N(C=C2/C(=C/C(=O)C(=O)O)/O)CC3=CC=CC=C3
InChI
InChI=1S/C20H17NO5/c1-26-14-7-8-17-15(9-14)16(18(22)10-19(23)20(24)25)12-21(17)11-13-5-3-2-4-6-13/h2-10,12,22H,11H2,1H3,(H,24,25)/b18-10-
InChIKey
WIVHNZHOGMVTJH-ZDLGFXPLSA-N
Compound name
(Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

351.1107 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11798 180.8
[M+Na]+ 374.09992 188.0
[M-H]- 350.10342 185.1
[M+NH4]+ 369.14452 193.4
[M+K]+ 390.07386 183.5
[M+H-H2O]+ 334.10796 173.0
[M+HCOO]- 396.10890 199.2
[M+CH3COO]- 410.12455 208.7
[M+Na-2H]- 372.08537 180.9
[M]+ 351.11015 184.0
[M]- 351.11125 184.0
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.