CID 463326

153181-41-0

Structural Information

Molecular Formula
C33H50N2O3
SMILES
CCCCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCCCC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C33H50N2O3/c1-3-5-7-9-17-23-34-29(25-27-19-13-11-14-20-27)31(36)32(37)30(26-28-21-15-12-16-22-28)35(33(34)38)24-18-10-8-6-4-2/h11-16,19-22,29-32,36-37H,3-10,17-18,23-26H2,1-2H3/t29-,30-,31+,32+/m1/s1
InChIKey
FSHUUSFSAWCFAT-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-diheptyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

522.38214 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.38942 236.1
[M+Na]+ 545.37136 235.8
[M-H]- 521.37486 239.1
[M+NH4]+ 540.41596 237.7
[M+K]+ 561.34530 233.1
[M+H-H2O]+ 505.37940 224.1
[M+HCOO]- 567.38034 245.7
[M+CH3COO]- 581.39599 245.7
[M+Na-2H]- 543.35681 228.6
[M]+ 522.38159 234.6
[M]- 522.38269 234.6
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.