CID 504794

(2s)-2-[(3,4-dihydroxybenzoyl)amino]-3-(3-tritylimidazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C32H27N3O5
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=NC=C4C[C@@H](C(=O)O)NC(=O)C5=CC(=C(C=C5)O)O
InChI
InChI=1S/C32H27N3O5/c36-28-17-16-22(18-29(28)37)30(38)34-27(31(39)40)19-26-20-33-21-35(26)32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-18,20-21,27,36-37H,19H2,(H,34,38)(H,39,40)/t27-/m0/s1
InChIKey
VUJARAREAYGEJX-MHZLTWQESA-N
Compound name
(2S)-2-[(3,4-dihydroxybenzoyl)amino]-3-(3-tritylimidazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.19507 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.20235 222.1
[M+Na]+ 556.18429 222.8
[M-H]- 532.18779 231.0
[M+NH4]+ 551.22889 221.7
[M+K]+ 572.15823 217.1
[M+H-H2O]+ 516.19233 209.9
[M+HCOO]- 578.19327 234.8
[M+CH3COO]- 592.20892 226.4
[M+Na-2H]- 554.16974 221.7
[M]+ 533.19452 219.0
[M]- 533.19562 219.0
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.