CID 454689

(2s,4s,5s)-n-butyl-6-cyclohexyl-4-hydroxy-2-isopropyl-5-[[2-[[(2s)-2-(morpholinosulfonylamino)-3-phenyl-propanoyl]amino]-2-vinylsulfanyl-acetyl]amino]hexanamide

Structural Information

Molecular Formula
C36H59N5O7S2
SMILES
CCCCNC(=O)[C@@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](CC2=CC=CC=C2)NS(=O)(=O)N3CCOCC3)SC=C)O)C(C)C
InChI
InChI=1S/C36H59N5O7S2/c1-5-7-18-37-33(43)29(26(3)4)25-32(42)30(23-27-14-10-8-11-15-27)38-35(45)36(49-6-2)39-34(44)31(24-28-16-12-9-13-17-28)40-50(46,47)41-19-21-48-22-20-41/h6,9,12-13,16-17,26-27,29-32,36,40,42H,2,5,7-8,10-11,14-15,18-25H2,1,3-4H3,(H,37,43)(H,38,45)(H,39,44)/t29-,30-,31-,32-,36?/m0/s1
InChIKey
XAAZSVNBSQGIPS-OLECAYGHSA-N
Compound name
(2S,4S,5S)-N-butyl-6-cyclohexyl-5-[[2-ethenylsulfanyl-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-4-hydroxy-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

737.3856 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.39288 258.4
[M+Na]+ 760.37482 244.0
[M-H]- 736.37832 257.6
[M+NH4]+ 755.41942 248.6
[M+K]+ 776.34876 243.4
[M+H-H2O]+ 720.38286 248.7
[M+HCOO]- 782.38380 251.0
[M+CH3COO]- 796.39945 288.3
[M+Na-2H]- 758.36027 253.2
[M]+ 737.38505 253.7
[M]- 737.38615 253.7
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.