CID 467234

(4r,5s,6s,7r)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-one oxime

Structural Information

Molecular Formula
C33H35N3O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NO)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C33H35N3O3/c37-31-29(21-25-13-5-1-6-14-25)35(23-27-17-9-3-10-18-27)33(34-39)36(24-28-19-11-4-12-20-28)30(32(31)38)22-26-15-7-2-8-16-26/h1-20,29-32,37-39H,21-24H2/t29-,30-,31+,32+/m1/s1
InChIKey
BRWNRKJLORSIMY-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-2-hydroxyimino-1,3-diazepane-5,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2678 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.27508 236.5
[M+Na]+ 544.25702 238.1
[M-H]- 520.26052 246.1
[M+NH4]+ 539.30162 236.6
[M+K]+ 560.23096 235.2
[M+H-H2O]+ 504.26506 223.1
[M+HCOO]- 566.26600 248.9
[M+CH3COO]- 580.28165 240.0
[M+Na-2H]- 542.24247 233.6
[M]+ 521.26725 229.1
[M]- 521.26835 229.1
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.