CID 463377

Chembl87329

Structural Information

Molecular Formula
C35H38N2O3
SMILES
C1CCC(C1)N2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C35H38N2O3/c38-33-31(22-25-11-3-1-4-12-25)36(24-27-19-20-28-15-7-8-16-29(28)21-27)35(40)37(30-17-9-10-18-30)32(34(33)39)23-26-13-5-2-6-14-26/h1-8,11-16,19-21,30-34,38-39H,9-10,17-18,22-24H2/t31-,32-,33+,34+/m1/s1
InChIKey
LUZBHUHGIORDFL-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1-cyclopentyl-5,6-dihydroxy-3-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

534.28827 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29555 239.6
[M+Na]+ 557.27749 241.2
[M-H]- 533.28099 250.1
[M+NH4]+ 552.32209 242.1
[M+K]+ 573.25143 236.6
[M+H-H2O]+ 517.28553 227.4
[M+HCOO]- 579.28647 248.2
[M+CH3COO]- 593.30212 242.9
[M+Na-2H]- 555.26294 232.0
[M]+ 534.28772 230.8
[M]- 534.28882 230.8
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.