CID 15954477

L-cysteine, n-acetyl-s-[(1e,3e,6e)-3,7,11-trimethyl-1,3,6,10-dodecatetraenyl]-

Structural Information

Molecular Formula
C20H31NO3S
SMILES
CC(=CCC/C(=C/C/C=C(\C)/C=C/SC[C@@H](C(=O)O)NC(=O)C)/C)C
InChI
InChI=1S/C20H31NO3S/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/h8,10-13,19H,6-7,9,14H2,1-5H3,(H,21,22)(H,23,24)/b13-12+,16-10+,17-11+/t19-/m0/s1
InChIKey
OJGMUOWEYRHZPE-UWKJZZAISA-N
Compound name
(2R)-2-acetamido-3-[(1E,3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraenyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.20245 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.20973 195.0
[M+Na]+ 388.19167 195.2
[M-H]- 364.19517 191.7
[M+NH4]+ 383.23627 206.4
[M+K]+ 404.16561 190.2
[M+H-H2O]+ 348.19971 188.1
[M+HCOO]- 410.20065 203.9
[M+CH3COO]- 424.21630 217.6
[M+Na-2H]- 386.17712 185.2
[M]+ 365.20190 196.7
[M]- 365.20300 196.7
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

No patent data available for this compound.