CID 11700489

Chembl381588

Structural Information

Molecular Formula
C42H46N4O6S
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=CC3=CC=CC=C3S2)C[C@@](CC4=CC=CC=C4)(C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O)NC(=O)OC
InChI
InChI=1S/C42H46N4O6S/c1-41(2,3)37(44-40(50)52-4)38(48)45-46(25-28-18-20-29(21-19-28)35-23-31-15-9-11-17-34(31)53-35)26-42(51,24-27-12-6-5-7-13-27)39(49)43-36-32-16-10-8-14-30(32)22-33(36)47/h5-21,23,33,36-37,47,51H,22,24-26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/t33-,36+,37-,42+/m1/s1
InChIKey
VIUJZKZUUIUVRK-NIRLNJMDSA-N
Compound name
methyl N-[(2S)-1-[2-[[4-(1-benzothiophen-2-yl)phenyl]methyl]-2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

734.3138 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.32108 262.4
[M+Na]+ 757.30302 257.8
[M-H]- 733.30652 273.3
[M+NH4]+ 752.34762 261.8
[M+K]+ 773.27696 257.6
[M+H-H2O]+ 717.31106 254.5
[M+HCOO]- 779.31200 271.6
[M+CH3COO]- 793.32765 288.0
[M+Na-2H]- 755.28847 263.4
[M]+ 734.31325 266.6
[M]- 734.31435 266.6
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

patents stripe