CID 162914419

(5z,7e,9e,11r,12s)-11-[(2r)-2-acetamido-2-carboxyethyl]sulfanyl-12-hydroxyhexadeca-5,7,9-trienedioic acid

Structural Information

Molecular Formula
C21H31NO8S
SMILES
CC(=O)N[C@@H](CS[C@H](/C=C/C=C/C=C\CCCC(=O)O)[C@H](CCCC(=O)O)O)C(=O)O
InChI
InChI=1S/C21H31NO8S/c1-15(23)22-16(21(29)30)14-31-18(17(24)10-9-13-20(27)28)11-7-5-3-2-4-6-8-12-19(25)26/h2-5,7,11,16-18,24H,6,8-10,12-14H2,1H3,(H,22,23)(H,25,26)(H,27,28)(H,29,30)/b4-2-,5-3+,11-7+/t16-,17-,18+/m0/s1
InChIKey
HOQKVFXMQKUNKQ-LLYREEQVSA-N
Compound name
(5Z,7E,9E,11R,12S)-11-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-12-hydroxyhexadeca-5,7,9-trienedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.17703 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.18431 215.0
[M+Na]+ 480.16625 220.7
[M-H]- 456.16975 214.7
[M+NH4]+ 475.21085 218.2
[M+K]+ 496.14019 216.7
[M+H-H2O]+ 440.17429 214.3
[M+HCOO]- 502.17523 208.4
[M+CH3COO]- 516.19088 225.4
[M+Na-2H]- 478.15170 203.9
[M]+ 457.17648 209.8
[M]- 457.17758 209.8
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.