CID 6438372

S-farnesylcysteine

Structural Information

Molecular Formula
C18H31NO2S
SMILES
CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/C)C
InChI
InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1
InChIKey
SYSLNQMKLROGCL-BCYUYYMPSA-N
Compound name
(2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

331
Patents

325.20755 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21483 185.6
[M+Na]+ 348.19677 189.3
[M+NH4]+ 343.24137 189.3
[M+K]+ 364.17071 183.4
[M-H]- 324.20027 182.2
[M+Na-2H]- 346.18222 182.5
[M]+ 325.20700 184.9
[M]- 325.20810 184.9
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