CID 6477538

Nsc686411

Structural Information

Molecular Formula
C27H23N3O5
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CC=C2O)/C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O
InChI
InChI=1S/C27H23N3O5/c31-24-13-7-4-10-18(24)14-22(29-25(32)17-8-2-1-3-9-17)26(33)30-23(27(34)35)15-19-16-28-21-12-6-5-11-20(19)21/h1-14,16,23,28,31H,15H2,(H,29,32)(H,30,33)(H,34,35)/b22-14-
InChIKey
RMSFWGCAZZFJSW-HMAPJEAMSA-N
Compound name
2-[[(Z)-2-benzamido-3-(2-hydroxyphenyl)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

469.16376 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.17104 208.4
[M+Na]+ 492.15298 209.6
[M-H]- 468.15648 213.5
[M+NH4]+ 487.19758 213.4
[M+K]+ 508.12692 204.4
[M+H-H2O]+ 452.16102 198.6
[M+HCOO]- 514.16196 224.2
[M+CH3COO]- 528.17761 233.1
[M+Na-2H]- 490.13843 207.4
[M]+ 469.16321 205.7
[M]- 469.16431 205.7
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.