CID 465480

187275-06-5

Structural Information

Molecular Formula
C35H34N6O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NC(=O)N4)CC5=CC6=C(C=C5)NC(=O)N6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C35H34N6O5/c42-31-29(17-21-7-3-1-4-8-21)40(19-23-11-13-25-27(15-23)38-33(44)36-25)35(46)41(30(32(31)43)18-22-9-5-2-6-10-22)20-24-12-14-26-28(16-24)39-34(45)37-26/h1-16,29-32,42-43H,17-20H2,(H2,36,38,44)(H2,37,39,45)/t29-,30-,31+,32+/m1/s1
InChIKey
ANKPUTRMKJLGNT-ZRTHHSRSSA-N
Compound name
5-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-1,3-diazepan-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.2591 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.26638 253.0
[M+Na]+ 641.24832 259.8
[M-H]- 617.25182 259.9
[M+NH4]+ 636.29292 248.7
[M+K]+ 657.22226 253.3
[M+H-H2O]+ 601.25636 239.9
[M+HCOO]- 663.25730 257.5
[M+CH3COO]- 677.27295 254.8
[M+Na-2H]- 639.23377 246.3
[M]+ 618.25855 248.0
[M]- 618.25965 248.0
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.