CID 6438381

135304-07-3

Structural Information

Molecular Formula
C20H33NO3S
SMILES
CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)NC(=O)C)/C)/C)C
InChI
InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)/b16-10+,17-12+/t19-/m0/s1
InChIKey
XTURYZYJYQRJDO-BNAHBJSTSA-N
Compound name
(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

43
References

421
Patents

367.2181 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.22538 196.2
[M+Na]+ 390.20732 196.0
[M-H]- 366.21082 192.8
[M+NH4]+ 385.25192 207.6
[M+K]+ 406.18126 191.7
[M+H-H2O]+ 350.21536 189.2
[M+HCOO]- 412.21630 204.9
[M+CH3COO]- 426.23195 219.1
[M+Na-2H]- 388.19277 186.4
[M]+ 367.21755 198.7
[M]- 367.21865 198.7
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