PubChemLite - Erythrodiol 3-decanoate (C40H68O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)CO)C)C)C

InChI

InChI=1S/C40H68O3/c1-9-10-11-12-13-14-15-16-34(42)43-33-20-21-37(6)31(36(33,4)5)19-22-39(8)32(37)18-17-29-30-27-35(2,3)23-25-40(30,28-41)26-24-38(29,39)7/h17,30-33,41H,9-16,18-28H2,1-8H3

InChIKey

GFJZQJRUULUPGX-UHFFFAOYSA-N

Compound name

[8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] decanoate

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]+	597.52413	248.6
[M+Na]+	619.50607	249.3
[M-H]-	595.50957	248.1
[M+NH4]+	614.55067	265.5
[M+K]+	635.48001	242.6
[M+H-H2O]+	579.51411	236.7
[M+HCOO]-	641.51505	243.8
[M+CH3COO]-	655.53070	263.5
[M+Na-2H]-	617.49152	243.9
[M]+	596.51630	244.7
[M]-	596.51740	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.52413

248.6

[M+Na]+

619.50607

249.3

[M-H]-

595.50957

248.1

[M+NH4]+

614.55067

265.5

[M+K]+

635.48001

242.6

[M+H-H2O]+

579.51411

236.7

[M+HCOO]-

641.51505

243.8

[M+CH3COO]-

655.53070

263.5

[M+Na-2H]-

617.49152

243.9

[M]+

596.51630

244.7

[M]-

596.51740

244.7

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

Erythrodiol 3-decanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe