PubChemLite - Leukotriene b5 (C20H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1

InChIKey

BISQPGCQOHLHQK-HDNPQISLSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic 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]+	335.22170	188.3
[M+Na]+	357.20364	189.8
[M-H]-	333.20714	182.2
[M+NH4]+	352.24824	199.8
[M+K]+	373.17758	183.1
[M+H-H2O]+	317.21168	182.2
[M+HCOO]-	379.21262	202.2
[M+CH3COO]-	393.22827	203.6
[M+Na-2H]-	355.18909	182.9
[M]+	334.21387	188.3
[M]-	334.21497	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

188.3

[M+Na]+

357.20364

189.8

[M-H]-

333.20714

182.2

[M+NH4]+

352.24824

199.8

[M+K]+

373.17758

183.1

[M+H-H2O]+

317.21168

182.2

[M+HCOO]-

379.21262

202.2

[M+CH3COO]-

393.22827

203.6

[M+Na-2H]-

355.18909

182.9

[M]+

334.21387

188.3

[M]-

334.21497

188.3

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

Leukotriene b5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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