CID 5917748

Nsc686422

Structural Information

Molecular Formula
C29H28N4O4
SMILES
CN(C)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/C29H28N4O4/c1-33(2)22-14-12-19(13-15-22)16-25(31-27(34)20-8-4-3-5-9-20)28(35)32-26(29(36)37)17-21-18-30-24-11-7-6-10-23(21)24/h3-16,18,26,30H,17H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/b25-16-
InChIKey
BQXJKMKXYAFKGB-XYGWBWBKSA-N
Compound name
2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.21106 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21834 218.0
[M+Na]+ 519.20028 218.1
[M-H]- 495.20378 225.3
[M+NH4]+ 514.24488 222.9
[M+K]+ 535.17422 214.1
[M+H-H2O]+ 479.20832 207.4
[M+HCOO]- 541.20926 235.9
[M+CH3COO]- 555.22491 246.7
[M+Na-2H]- 517.18573 216.3
[M]+ 496.21051 216.9
[M]- 496.21161 216.9
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.