CID 475460

Chembl108498

Structural Information

Molecular Formula
C38H37N5O3S
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC5=C(C=C4)NN=C5C6=CC=CS6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C38H37N5O3S/c39-29-14-7-13-27(19-29)23-42-32(21-25-9-3-1-4-10-25)36(44)37(45)33(22-26-11-5-2-6-12-26)43(38(42)46)24-28-16-17-31-30(20-28)35(41-40-31)34-15-8-18-47-34/h1-20,32-33,36-37,44-45H,21-24,39H2,(H,40,41)/t32-,33-,36+,37+/m1/s1
InChIKey
FYPXVPUOPMHLDN-OMNWBGIJSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-thiophen-2-yl-1H-indazol-5-yl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.2617 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.26898 258.6
[M+Na]+ 666.25092 263.4
[M-H]- 642.25442 270.8
[M+NH4]+ 661.29552 256.6
[M+K]+ 682.22486 258.1
[M+H-H2O]+ 626.25896 247.0
[M+HCOO]- 688.25990 265.2
[M+CH3COO]- 702.27555 261.1
[M+Na-2H]- 664.23637 249.8
[M]+ 643.26115 255.0
[M]- 643.26225 255.0
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.