PubChemLite - 20-trifluoro leukotriene b4 (C20H29F3O4)

Structural Information

Molecular Formula

SMILES

C(CCC(F)(F)F)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O

InChI

InChI=1S/C20H29F3O4/c21-20(22,23)16-9-5-1-2-6-11-17(24)12-7-3-4-8-13-18(25)14-10-15-19(26)27/h2-4,6-8,12-13,17-18,24-25H,1,5,9-11,14-16H2,(H,26,27)/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m1/s1

InChIKey

YKIRCSCMMMEEDI-QAASZIRWSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z)-20,20,20-trifluoro-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	391.20906	196.2
[M+Na]+	413.19100	197.8
[M-H]-	389.19450	186.1
[M+NH4]+	408.23560	185.4
[M+K]+	429.16494	191.0
[M+H-H2O]+	373.19904	187.7
[M+HCOO]-	435.19998	193.2
[M+CH3COO]-	449.21563	212.7
[M+Na-2H]-	411.17645	190.0
[M]+	390.20123	192.7
[M]-	390.20233	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.20906

196.2

[M+Na]+

413.19100

197.8

[M-H]-

389.19450

186.1

[M+NH4]+

408.23560

185.4

[M+K]+

429.16494

191.0

[M+H-H2O]+

373.19904

187.7

[M+HCOO]-

435.19998

193.2

[M+CH3COO]-

449.21563

212.7

[M+Na-2H]-

411.17645

190.0

[M]+

390.20123

192.7

[M]-

390.20233

192.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

20-trifluoro leukotriene b4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe