CID 3009298

(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxypentyl)-1,3-diazepan-2-one

Structural Information

Molecular Formula
C29H42N2O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCO)CCCCCO)CC3=CC=CC=C3)O)O
InChI
InChI=1S/C29H42N2O5/c32-19-11-3-9-17-30-25(21-23-13-5-1-6-14-23)27(34)28(35)26(22-24-15-7-2-8-16-24)31(29(30)36)18-10-4-12-20-33/h1-2,5-8,13-16,25-28,32-35H,3-4,9-12,17-22H2/t25-,26-,27+,28+/m1/s1
InChIKey
IXMFJRZMSUIMQY-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxypentyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.3094 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.31668 225.7
[M+Na]+ 521.29862 225.8
[M-H]- 497.30212 227.0
[M+NH4]+ 516.34322 226.8
[M+K]+ 537.27256 224.5
[M+H-H2O]+ 481.30666 214.5
[M+HCOO]- 543.30760 234.1
[M+CH3COO]- 557.32325 235.0
[M+Na-2H]- 519.28407 219.7
[M]+ 498.30885 222.3
[M]- 498.30995 222.3
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.