CID 451765

(4r,5s,6s,7r)-1,3,4,7-tetrabenzyl-2-imino-1,3-diazepane-5,6-diol

Structural Information

Molecular Formula
C33H35N3O2
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=N)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C33H35N3O2/c34-33-35(23-27-17-9-3-10-18-27)29(21-25-13-5-1-6-14-25)31(37)32(38)30(22-26-15-7-2-8-16-26)36(33)24-28-19-11-4-12-20-28/h1-20,29-32,34,37-38H,21-24H2/t29-,30-,31+,32+/m1/s1
InChIKey
LFMCKFIXQZUEKV-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-2-imino-1,3-diazepane-5,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.27292 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.28020 233.7
[M+Na]+ 528.26214 235.5
[M-H]- 504.26564 243.2
[M+NH4]+ 523.30674 234.5
[M+K]+ 544.23608 231.6
[M+H-H2O]+ 488.27018 220.5
[M+HCOO]- 550.27112 246.0
[M+CH3COO]- 564.28677 237.4
[M+Na-2H]- 526.24759 230.6
[M]+ 505.27237 225.1
[M]- 505.27347 225.1
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.