CID 480081

(5r,6s,7r)-7-benzyl-6-hydroxy-5-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

Structural Information

Molecular Formula
C21H26N2O4
SMILES
COC1=CC=C(C=C1)CN2CC(=O)N[C@@H]([C@@H]([C@H]2CO)O)CC3=CC=CC=C3
InChI
InChI=1S/C21H26N2O4/c1-27-17-9-7-16(8-10-17)12-23-13-20(25)22-18(21(26)19(23)14-24)11-15-5-3-2-4-6-15/h2-10,18-19,21,24,26H,11-14H2,1H3,(H,22,25)/t18-,19-,21+/m1/s1
InChIKey
CJDGYDFUSSAZEU-SBHAEUEKSA-N
Compound name
(5R,6S,7R)-7-benzyl-6-hydroxy-5-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.18927 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.19655 190.4
[M+Na]+ 393.17849 193.8
[M-H]- 369.18199 194.1
[M+NH4]+ 388.22309 197.1
[M+K]+ 409.15243 193.4
[M+H-H2O]+ 353.18653 180.5
[M+HCOO]- 415.18747 202.8
[M+CH3COO]- 429.20312 211.7
[M+Na-2H]- 391.16394 189.1
[M]+ 370.18872 184.5
[M]- 370.18982 184.5
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.