CID 463324

153181-48-7

Structural Information

Molecular Formula
C29H42N2O3
SMILES
CCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C29H42N2O3/c1-3-5-13-19-30-25(21-23-15-9-7-10-16-23)27(32)28(33)26(22-24-17-11-8-12-18-24)31(29(30)34)20-14-6-4-2/h7-12,15-18,25-28,32-33H,3-6,13-14,19-22H2,1-2H3/t25-,26-,27+,28+/m1/s1
InChIKey
MQXUJTOWJYVUBG-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-dipentyl-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

466.31955 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.32683 220.2
[M+Na]+ 489.30877 221.6
[M-H]- 465.31227 223.9
[M+NH4]+ 484.35337 224.1
[M+K]+ 505.28271 219.7
[M+H-H2O]+ 449.31681 208.9
[M+HCOO]- 511.31775 231.1
[M+CH3COO]- 525.33340 234.9
[M+Na-2H]- 487.29422 214.5
[M]+ 466.31900 217.5
[M]- 466.32010 217.5
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.