CID 5338236

Nsc690955

Structural Information

Molecular Formula
C27H23N3O4
SMILES
C1=CC=C(C=C1)/C=C(/C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)\NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H23N3O4/c31-25(19-11-5-2-6-12-19)29-23(15-18-9-3-1-4-10-18)26(32)30-24(27(33)34)16-20-17-28-22-14-8-7-13-21(20)22/h1-15,17,24,28H,16H2,(H,29,31)(H,30,32)(H,33,34)/b23-15-
InChIKey
DTCGICIUPABHAN-HAHDFKILSA-N
Compound name
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.16885 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.17613 206.2
[M+Na]+ 476.15807 207.3
[M-H]- 452.16157 212.3
[M+NH4]+ 471.20267 212.4
[M+K]+ 492.13201 201.7
[M+H-H2O]+ 436.16611 196.1
[M+HCOO]- 498.16705 223.4
[M+CH3COO]- 512.18270 231.3
[M+Na-2H]- 474.14352 206.0
[M]+ 453.16830 203.5
[M]- 453.16940 203.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.