CID 465482

Chembl320005

Structural Information

Molecular Formula
C35H34N6O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)C=NN4)CC5=CC6=C(C=C5)C=NN6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-27-19-36-38-29(27)15-25)35(44)41(22-26-12-14-28-20-37-39-30(28)16-26)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1
InChIKey
PPZYUYUJMYWIHM-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1H-indazol-6-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.2692 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.27648 245.6
[M+Na]+ 609.25842 252.3
[M-H]- 585.26192 253.6
[M+NH4]+ 604.30302 243.4
[M+K]+ 625.23236 244.9
[M+H-H2O]+ 569.26646 231.3
[M+HCOO]- 631.26740 252.4
[M+CH3COO]- 645.28305 248.3
[M+Na-2H]- 607.24387 240.3
[M]+ 586.26865 241.4
[M]- 586.26975 241.4
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.