CID 20838780

N-[(9z)-1-oxo-9-octadecen-1-yl]methionine

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

75
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

No literature data available for this compound.

Patent stripe

patents stripe