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

182
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

literature stripe

Patent stripe

patents stripe