PubChemLite - Leukotriene a4 (C20H30O3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O

InChI

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1

InChIKey

UFPQIRYSPUYQHK-WAQVJNLQSA-N

Compound name

4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic 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]+	319.22676	180.8
[M+Na]+	341.20870	186.4
[M-H]-	317.21220	183.1
[M+NH4]+	336.25330	189.2
[M+K]+	357.18264	180.1
[M+H-H2O]+	301.21674	173.5
[M+HCOO]-	363.21768	198.7
[M+CH3COO]-	377.23333	208.3
[M+Na-2H]-	339.19415	180.2
[M]+	318.21893	187.6
[M]-	318.22003	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

180.8

[M+Na]+

341.20870

186.4

[M-H]-

317.21220

183.1

[M+NH4]+

336.25330

189.2

[M+K]+

357.18264

180.1

[M+H-H2O]+

301.21674

173.5

[M+HCOO]-

363.21768

198.7

[M+CH3COO]-

377.23333

208.3

[M+Na-2H]-

339.19415

180.2

[M]+

318.21893

187.6

[M]-

318.22003

187.6

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

Leukotriene a4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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