CID 6439225

S-fcme

Structural Information

Molecular Formula
C19H33NO2S
SMILES
CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)OC)N)/C)/C)C
InChI
InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1
InChIKey
SIEHZFPZQUNSAS-GCVUPTOQSA-N
Compound name
methyl (2R)-2-amino-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

153
Patents

339.2232 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.23048 190.6
[M+Na]+ 362.21242 191.4
[M-H]- 338.21592 188.3
[M+NH4]+ 357.25702 203.8
[M+K]+ 378.18636 187.3
[M+H-H2O]+ 322.22046 183.5
[M+HCOO]- 384.22140 201.1
[M+CH3COO]- 398.23705 216.0
[M+Na-2H]- 360.19787 181.4
[M]+ 339.22265 193.5
[M]- 339.22375 193.5
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.