CID 3073278

147879-83-2

Structural Information

Molecular Formula
C37H61N3O6S
SMILES
CCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCC)OC(=O)CNC(=O)C(CC1=CC=CC=C1)CSC(=O)C
InChI
InChI=1S/C37H61N3O6S/c1-4-6-8-10-12-14-19-23-34(42)38-26-33(27-39-35(43)24-20-15-13-11-9-7-5-2)46-36(44)28-40-37(45)32(29-47-30(3)41)25-31-21-17-16-18-22-31/h16-18,21-22,32-33H,4-15,19-20,23-29H2,1-3H3,(H,38,42)(H,39,43)(H,40,45)
InChIKey
JBGLYOOZRUYGBF-UHFFFAOYSA-N
Compound name
1,3-bis(decanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.4281 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.43538 279.6
[M+Na]+ 698.41732 290.7
[M+NH4]+ 693.46192 285.7
[M+K]+ 714.39126 285.9
[M-H]- 674.42082 279.1
[M+Na-2H]- 696.40277 282.7
[M]+ 675.42755 282.1
[M]- 675.42865 282.1
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.