CID 3073279

147879-84-3

Structural Information

Molecular Formula
C35H53N3O6S
SMILES
CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OC(CNC(=O)CCC2CCCCC2)CNC(=O)CCC3CCCCC3
InChI
InChI=1S/C35H53N3O6S/c1-26(39)45-25-30(21-29-15-9-4-10-16-29)35(43)38-24-34(42)44-31(22-36-32(40)19-17-27-11-5-2-6-12-27)23-37-33(41)20-18-28-13-7-3-8-14-28/h4,9-10,15-16,27-28,30-31H,2-3,5-8,11-14,17-25H2,1H3,(H,36,40)(H,37,41)(H,38,43)
InChIKey
LHLILTZOTBJSOH-UHFFFAOYSA-N
Compound name
1,3-bis(3-cyclohexylpropanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.3655 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.37278 252.8
[M+Na]+ 666.35472 240.9
[M-H]- 642.35822 255.2
[M+NH4]+ 661.39932 250.1
[M+K]+ 682.32866 238.7
[M+H-H2O]+ 626.36276 241.5
[M+HCOO]- 688.36370 255.8
[M+CH3COO]- 702.37935 271.8
[M+Na-2H]- 664.34017 242.6
[M]+ 643.36495 248.6
[M]- 643.36605 248.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.