CID 515885

Chembl312796

Structural Information

Molecular Formula
C42H41N7O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)NCC4=NC5=CC=CC=C5N4)CC6=CC7=C(C=C6)NN=C7)CC8=CC=CC=C8)O)O
InChI
InChI=1S/C42H41N7O3/c50-40-37(22-28-10-3-1-4-11-28)48(26-30-14-9-15-33(21-30)43-25-39-45-35-16-7-8-17-36(35)46-39)42(52)49(27-31-18-19-34-32(20-31)24-44-47-34)38(41(40)51)23-29-12-5-2-6-13-29/h1-21,24,37-38,40-41,43,50-51H,22-23,25-27H2,(H,44,47)(H,45,46)/t37-,38-,40+,41+/m1/s1
InChIKey
ZZEQQJBEFIZMSK-ZAGYQXHLSA-N
Compound name
(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.3271 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.33438 263.5
[M+Na]+ 714.31632 267.8
[M-H]- 690.31982 273.8
[M+NH4]+ 709.36092 256.8
[M+K]+ 730.29026 260.6
[M+H-H2O]+ 674.32436 248.2
[M+HCOO]- 736.32530 269.8
[M+CH3COO]- 750.34095 264.2
[M+Na-2H]- 712.30177 258.2
[M]+ 691.32655 258.7
[M]- 691.32765 258.7
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.