CID 6320649

(2s,4s,5s)-5-[[(2s)-2-[(3s)-3-benzyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-oxo-piperazin-1-yl]hexanoyl]amino]-n-butyl-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanamide

Structural Information

Molecular Formula
C41H70N6O6S
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCC)O)N2CCN([C@H](C2=O)CC3=CC=CC=C3)S(=O)(=O)N4CCN(CC4)C
InChI
InChI=1S/C41H70N6O6S/c1-6-8-20-36(40(50)43-35(28-32-16-12-10-13-17-32)38(48)30-34(31(3)4)39(49)42-21-9-7-2)46-26-27-47(54(52,53)45-24-22-44(5)23-25-45)37(41(46)51)29-33-18-14-11-15-19-33/h11,14-15,18-19,31-32,34-38,48H,6-10,12-13,16-17,20-30H2,1-5H3,(H,42,49)(H,43,50)/t34-,35-,36-,37-,38-/m0/s1
InChIKey
XSRJHABDEXNPBU-LQWITFIISA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-oxopiperazin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.50775 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.51503 269.6
[M+Na]+ 797.49697 257.1
[M-H]- 773.50047 268.9
[M+NH4]+ 792.54157 256.5
[M+K]+ 813.47091 254.5
[M+H-H2O]+ 757.50501 258.1
[M+HCOO]- 819.50595 259.4
[M+CH3COO]- 833.52160 295.9
[M+Na-2H]- 795.48242 258.3
[M]+ 774.50720 263.6
[M]- 774.50830 263.6
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

No patent data available for this compound.