CID 463347

153182-46-8

Structural Information

Molecular Formula
C35H38N2O3
SMILES
CC1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=C(C=C3)C)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C35H38N2O3/c1-25-13-17-29(18-14-25)23-36-31(21-27-9-5-3-6-10-27)33(38)34(39)32(22-28-11-7-4-8-12-28)37(35(36)40)24-30-19-15-26(2)16-20-30/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKey
VCEGGCOXLZWFIB-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(4-methylphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

534.28827 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29555 242.4
[M+Na]+ 557.27749 245.4
[M-H]- 533.28099 252.4
[M+NH4]+ 552.32209 242.7
[M+K]+ 573.25143 242.3
[M+H-H2O]+ 517.28553 229.2
[M+HCOO]- 579.28647 253.1
[M+CH3COO]- 593.30212 246.2
[M+Na-2H]- 555.26294 236.2
[M]+ 534.28772 236.9
[M]- 534.28882 236.9
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.