CID 465497

Chembl329711

Structural Information

Molecular Formula
C35H36N8O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)N=C(N4)N)CC5=CC6=C(C=C5)N=C(N6)N)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C35H36N8O3/c36-33-38-25-13-11-23(15-27(25)40-33)19-42-29(17-21-7-3-1-4-8-21)31(44)32(45)30(18-22-9-5-2-6-10-22)43(35(42)46)20-24-12-14-26-28(16-24)41-34(37)39-26/h1-16,29-32,44-45H,17-20H2,(H3,36,38,40)(H3,37,39,41)/t29-,30-,31+,32+/m1/s1
InChIKey
QZDLGJQPZDKOHY-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(2-amino-3H-benzimidazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.291 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.29828 251.5
[M+Na]+ 639.28022 258.1
[M-H]- 615.28372 260.1
[M+NH4]+ 634.32482 248.1
[M+K]+ 655.25416 252.2
[M+H-H2O]+ 599.28826 237.7
[M+HCOO]- 661.28920 259.4
[M+CH3COO]- 675.30485 253.8
[M+Na-2H]- 637.26567 246.3
[M]+ 616.29045 246.4
[M]- 616.29155 246.4
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.