PubChemLite - 143656-18-2 (C21H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H38O4/c1-3-4-8-11-17(22)13-14-19-18(20(23)16-21(19)24)12-9-6-5-7-10-15-25-2/h6,9,13-14,17-24H,3-5,7-8,10-12,15-16H2,1-2H3/b9-6-,14-13+/t17-,18+,19+,20-,21+/m0/s1

InChIKey

VWEVSUSNDAHANL-GPPPFWBLSA-N

Compound name

(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-methoxyhept-2-enyl]cyclopentane-1,3-diol

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]+	355.28428	194.5
[M+Na]+	377.26622	196.2
[M-H]-	353.26972	191.9
[M+NH4]+	372.31082	207.5
[M+K]+	393.24016	190.7
[M+H-H2O]+	337.27426	188.3
[M+HCOO]-	399.27520	208.4
[M+CH3COO]-	413.29085	210.1
[M+Na-2H]-	375.25167	187.7
[M]+	354.27645	195.6
[M]-	354.27755	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.28428

194.5

[M+Na]+

377.26622

196.2

[M-H]-

353.26972

191.9

[M+NH4]+

372.31082

207.5

[M+K]+

393.24016

190.7

[M+H-H2O]+

337.27426

188.3

[M+HCOO]-

399.27520

208.4

[M+CH3COO]-

413.29085

210.1

[M+Na-2H]-

375.25167

187.7

[M]+

354.27645

195.6

[M]-

354.27755

195.6

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

143656-18-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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