CID 464484

(2s,3r,4s,5s)-2,5-bis[n-[(3-aminophenyl)carbonyl]amino]-3,4-dihydroxy-1,6-diphenyl hexane

Structural Information

Molecular Formula
C32H34N4O4
SMILES
C1=CC=C(C=C1)C[C@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)N)O)O)NC(=O)C4=CC(=CC=C4)N
InChI
InChI=1S/C32H34N4O4/c33-25-15-7-13-23(19-25)31(39)35-27(17-21-9-3-1-4-10-21)29(37)30(38)28(18-22-11-5-2-6-12-22)36-32(40)24-14-8-16-26(34)20-24/h1-16,19-20,27-30,37-38H,17-18,33-34H2,(H,35,39)(H,36,40)/t27-,28+,29-,30+
InChIKey
WANDVCZJVHQKBR-RLQUZOAZSA-N
Compound name
3-amino-N-[(2R,3R,4S,5S)-5-[(3-aminobenzoyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.258 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.26528 226.9
[M+Na]+ 561.24722 223.1
[M-H]- 537.25072 233.8
[M+NH4]+ 556.29182 226.6
[M+K]+ 577.22116 219.7
[M+H-H2O]+ 521.25526 215.1
[M+HCOO]- 583.25620 242.3
[M+CH3COO]- 597.27185 256.3
[M+Na-2H]- 559.23267 223.0
[M]+ 538.25745 220.0
[M]- 538.25855 220.0
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.