CID 3009317

167824-58-0

Structural Information

Molecular Formula
C31H38N2O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCO)CC3=CC(=CC=C3)O)CC4=CC=CC=C4)O)O
InChI
InChI=1S/C31H38N2O5/c34-18-9-3-8-17-32-27(20-23-11-4-1-5-12-23)29(36)30(37)28(21-24-13-6-2-7-14-24)33(31(32)38)22-25-15-10-16-26(35)19-25/h1-2,4-7,10-16,19,27-30,34-37H,3,8-9,17-18,20-22H2/t27-,28-,29+,30+/m1/s1
InChIKey
QVLACFTWGMNBKP-XAZDILKDSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2781 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.28538 232.6
[M+Na]+ 541.26732 233.8
[M-H]- 517.27082 237.3
[M+NH4]+ 536.31192 232.5
[M+K]+ 557.24126 232.2
[M+H-H2O]+ 501.27536 220.6
[M+HCOO]- 563.27630 241.3
[M+CH3COO]- 577.29195 238.4
[M+Na-2H]- 539.25277 226.8
[M]+ 518.27755 227.5
[M]- 518.27865 227.5
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.