CID 122666

Pd 134922

Structural Information

Molecular Formula
C37H61N5O7S
SMILES
CCCCNC(=O)[C@@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](CC2=CC=CC=C2)NS(=O)(=O)N3CCOCC3)O)C(C)C
InChI
InChI=1S/C37H61N5O7S/c1-5-7-19-38-35(44)30(27(3)4)26-34(43)32(24-28-15-10-8-11-16-28)40-36(45)31(14-6-2)39-37(46)33(25-29-17-12-9-13-18-29)41-50(47,48)42-20-22-49-23-21-42/h6,9,12-13,17-18,27-28,30-34,41,43H,2,5,7-8,10-11,14-16,19-26H2,1,3-4H3,(H,38,44)(H,39,46)(H,40,45)/t30-,31-,32-,33-,34-/m0/s1
InChIKey
VIPMITURFYCOES-LJADHVKFSA-N
Compound name
(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

719.4292 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.43648 261.4
[M+Na]+ 742.41842 247.2
[M-H]- 718.42192 261.9
[M+NH4]+ 737.46302 252.0
[M+K]+ 758.39236 248.1
[M+H-H2O]+ 702.42646 251.0
[M+HCOO]- 764.42740 258.7
[M+CH3COO]- 778.44305 288.8
[M+Na-2H]- 740.40387 253.4
[M]+ 719.42865 256.1
[M]- 719.42975 256.1
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.