CID 515880

Chembl312054

Structural Information

Molecular Formula
C40H38N4O4S
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)CC4=CC=CS4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C40H38N4O4S/c45-37(23-33-15-8-18-49-33)31-14-7-13-29(19-31)25-43-35(21-27-9-3-1-4-10-27)38(46)39(47)36(22-28-11-5-2-6-12-28)44(40(43)48)26-30-16-17-34-32(20-30)24-41-42-34/h1-20,24,35-36,38-39,46-47H,21-23,25-26H2,(H,41,42)/t35-,36-,38+,39+/m1/s1
InChIKey
NSEDEVLFQHAAFP-DDLQZHSQSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-thiophen-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.26135 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.26863 264.0
[M+Na]+ 693.25057 267.3
[M-H]- 669.25407 275.9
[M+NH4]+ 688.29517 260.7
[M+K]+ 709.22451 262.7
[M+H-H2O]+ 653.25861 252.4
[M+HCOO]- 715.25955 268.8
[M+CH3COO]- 729.27520 265.8
[M+Na-2H]- 691.23602 254.0
[M]+ 670.26080 261.5
[M]- 670.26190 261.5
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.