CID 3009320

167824-49-9

Structural Information

Molecular Formula
C31H38N2O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCO)CC3=CC=CC=C3)CC4=CC=CC=C4)O)O
InChI
InChI=1S/C31H38N2O4/c34-20-12-4-11-19-32-27(21-24-13-5-1-6-14-24)29(35)30(36)28(22-25-15-7-2-8-16-25)33(31(32)37)23-26-17-9-3-10-18-26/h1-3,5-10,13-18,27-30,34-36H,4,11-12,19-23H2/t27-,28-,29+,30+/m1/s1
InChIKey
NGSRYSDZRCBGIJ-XAZDILKDSA-N
Compound name
(4R,5S,6S,7R)-1,4,7-tribenzyl-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.28317 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.29045 229.4
[M+Na]+ 525.27239 230.5
[M-H]- 501.27589 235.0
[M+NH4]+ 520.31699 230.4
[M+K]+ 541.24633 228.3
[M+H-H2O]+ 485.28043 217.2
[M+HCOO]- 547.28137 239.4
[M+CH3COO]- 561.29702 236.9
[M+Na-2H]- 523.25784 224.5
[M]+ 502.28262 224.2
[M]- 502.28372 224.2
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.