CID 460927

Chembl49744

Structural Information

Molecular Formula
C34H36N2O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O
InChI
InChI=1S/C34H36N2O5/c1-22-27(15-9-17-30(22)37)33(40)35-26(19-24-11-5-3-6-12-24)21-32(39)29(20-25-13-7-4-8-14-25)36-34(41)28-16-10-18-31(38)23(28)2/h3-18,26,29,32,37-39H,19-21H2,1-2H3,(H,35,40)(H,36,41)/t26-,29-,32-/m0/s1
InChIKey
UEXFBEJFUYIGPH-OBWKWBNQSA-N
Compound name
3-hydroxy-N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.26245 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.26973 235.2
[M+Na]+ 575.25167 233.5
[M-H]- 551.25517 242.1
[M+NH4]+ 570.29627 235.1
[M+K]+ 591.22561 229.1
[M+H-H2O]+ 535.25971 223.3
[M+HCOO]- 597.26065 248.5
[M+CH3COO]- 611.27630 253.8
[M+Na-2H]- 573.23712 229.7
[M]+ 552.26190 232.7
[M]- 552.26300 232.7
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.