CID 463322

153181-37-4

Structural Information

Molecular Formula
C25H34N2O3
SMILES
CCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C25H34N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h5-14,21-24,28-29H,3-4,15-18H2,1-2H3/t21-,22-,23+,24+/m1/s1
InChIKey
KVURTRGFRUMHJA-LWSSLDFYSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-dipropyl-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

410.25696 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.26424 203.8
[M+Na]+ 433.24618 207.1
[M-H]- 409.24968 208.4
[M+NH4]+ 428.29078 210.0
[M+K]+ 449.22012 205.9
[M+H-H2O]+ 393.25422 193.4
[M+HCOO]- 455.25516 216.1
[M+CH3COO]- 469.27081 224.0
[M+Na-2H]- 431.23163 200.2
[M]+ 410.25641 199.9
[M]- 410.25751 199.9
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.