PubChemLite - 14,15-lte4 (C23H37NO5S)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)O)SC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1

InChIKey

JLJNENVYAVKECZ-HRXVJLLUSA-N

Compound name

(5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-amino-2-carboxyethyl]sulfanyl-15-hydroxyicosa-5,8,10,12-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]+	440.24654	213.1
[M+Na]+	462.22848	210.7
[M-H]-	438.23198	207.5
[M+NH4]+	457.27308	212.6
[M+K]+	478.20242	203.8
[M+H-H2O]+	422.23652	205.4
[M+HCOO]-	484.23746	211.2
[M+CH3COO]-	498.25311	225.2
[M+Na-2H]-	460.21393	201.6
[M]+	439.23871	208.2
[M]-	439.23981	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.24654

213.1

[M+Na]+

462.22848

210.7

[M-H]-

438.23198

207.5

[M+NH4]+

457.27308

212.6

[M+K]+

478.20242

203.8

[M+H-H2O]+

422.23652

205.4

[M+HCOO]-

484.23746

211.2

[M+CH3COO]-

498.25311

225.2

[M+Na-2H]-

460.21393

201.6

[M]+

439.23871

208.2

[M]-

439.23981

208.2

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

14,15-lte4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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