CID 102418906

(6z,9z,11e,13e,15r,16s)-15-[(2r)-2-acetamido-2-carboxyethyl]sulfanyl-16-hydroxyicosa-6,9,11,13-tetraenedioic acid

Structural Information

Molecular Formula
C25H37NO8S
SMILES
CC(=O)N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)O)[C@H](CCCC(=O)O)O)C(=O)O
InChI
InChI=1S/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/b5-3-,6-4-,9-7+,15-11+/t20-,21-,22+/m0/s1
InChIKey
CDLXVLKWNIXANF-WGJURILISA-N
Compound name
(6Z,9Z,11E,13E,15R,16S)-15-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-16-hydroxyicosa-6,9,11,13-tetraenedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.224 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.23128 227.1
[M+Na]+ 534.21322 232.8
[M-H]- 510.21672 226.2
[M+NH4]+ 529.25782 230.6
[M+K]+ 550.18716 229.9
[M+H-H2O]+ 494.22126 226.0
[M+HCOO]- 556.22220 219.7
[M+CH3COO]- 570.23785 235.4
[M+Na-2H]- 532.19867 214.7
[M]+ 511.22345 221.6
[M]- 511.22455 221.6
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.