CID 52921903

14,15-hxa3-d(11s)

Structural Information

Molecular Formula
C25H42N2O7S
SMILES
CCCCC[C@@H]([C@@H](/C=C/[C@H](C/C=C\C/C=C\CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N)O
InChI
InChI=1S/C25H42N2O7S/c1-2-3-9-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-10-7-5-4-6-8-11-14-23(30)31/h4,6-7,10,15-16,19-22,28-29H,2-3,5,8-9,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,10-7-,16-15+/t19-,20-,21-,22+/m0/s1
InChIKey
PPVZAWNVARPNML-FSHNSKAYSA-N
Compound name
(5Z,8Z,11S,12E,14R,15S)-14-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-11,15-dihydroxyicosa-5,8,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2713 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.27858 227.3
[M+Na]+ 537.26052 233.1
[M-H]- 513.26402 225.9
[M+NH4]+ 532.30512 227.3
[M+K]+ 553.23446 229.9
[M+H-H2O]+ 497.26856 224.5
[M+HCOO]- 559.26950 215.6
[M+CH3COO]- 573.28515 240.4
[M+Na-2H]- 535.24597 214.1
[M]+ 514.27075 218.5
[M]- 514.27185 218.5
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.