CID 20838780

38665-30-4

Structural Information

Molecular Formula
C23H43NO3S
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NC(CCSC)C(=O)O
InChI
InChI=1S/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h10-11,21H,3-9,12-20H2,1-2H3,(H,24,25)(H,26,27)/b11-10-
InChIKey
ATFITIQQSWCPIQ-KHPPLWFESA-N
Compound name
4-methylsulfanyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

76
Patents

413.29636 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.30364 210.3
[M+Na]+ 436.28558 208.8
[M-H]- 412.28908 205.9
[M+NH4]+ 431.33018 220.0
[M+K]+ 452.25952 203.2
[M+H-H2O]+ 396.29362 202.0
[M+HCOO]- 458.29456 220.7
[M+CH3COO]- 472.31021 228.1
[M+Na-2H]- 434.27103 202.3
[M]+ 413.29581 217.2
[M]- 413.29691 217.2
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

patents stripe