CID 460923

Chembl47551

Structural Information

Molecular Formula
C34H36N2O4
SMILES
CC1=CC=CC=C1C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4C)O)O
InChI
InChI=1S/C34H36N2O4/c1-23-13-9-11-19-27(23)33(39)35-29(21-25-15-5-3-6-16-25)31(37)32(38)30(22-26-17-7-4-8-18-26)36-34(40)28-20-12-10-14-24(28)2/h3-20,29-32,37-38H,21-22H2,1-2H3,(H,35,39)(H,36,40)/t29-,30-,31-,32+/m0/s1
InChIKey
FCUISHLMKMHSGY-RTNMLALUSA-N
Compound name
N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2675 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.27478 231.7
[M+Na]+ 559.25672 228.6
[M-H]- 535.26022 239.2
[M+NH4]+ 554.30132 232.4
[M+K]+ 575.23066 224.3
[M+H-H2O]+ 519.26476 219.7
[M+HCOO]- 581.26570 245.4
[M+CH3COO]- 595.28135 251.7
[M+Na-2H]- 557.24217 226.7
[M]+ 536.26695 228.1
[M]- 536.26805 228.1
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.