CID 5480311

Chembl1203459

Structural Information

Molecular Formula
C41H52N6O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)S(=O)(=O)C5=CC6=C(C=C5)N=C(C=C6)N(C)C
InChI
InChI=1S/C41H52N6O6S/c1-41(2,3)44-40(51)35-26-47(54(52,53)32-16-17-34-29(23-32)15-18-37(42-34)45(4)5)20-19-46(35)25-31(48)22-30(21-27-11-7-6-8-12-27)39(50)43-38-33-14-10-9-13-28(33)24-36(38)49/h6-18,23,30-31,35-36,38,48-49H,19-22,24-26H2,1-5H3,(H,43,50)(H,44,51)/t30-,31+,35+,36-,38+/m1/s1
InChIKey
PXVHVEOTHGNMDO-ZJIRYJRMSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[2-(dimethylamino)quinolin-6-yl]sulfonylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

756.3669 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.37418 262.7
[M+Na]+ 779.35612 257.2
[M-H]- 755.35962 268.6
[M+NH4]+ 774.40072 255.5
[M+K]+ 795.33006 255.7
[M+H-H2O]+ 739.36416 252.8
[M+HCOO]- 801.36510 261.3
[M+CH3COO]- 815.38075 293.7
[M+Na-2H]- 777.34157 276.1
[M]+ 756.36635 262.5
[M]- 756.36745 262.5
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.