PubChemLite - Preluffariellolide a (C25H44O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/CO)/C)/CC/C=C(\C)/CC[C@@H]1[C@@](CCCC1(C)C)(C)O

InChI

InChI=1S/C25H44O2/c1-20(11-8-13-22(3)16-19-26)10-7-12-21(2)14-15-23-24(4,5)17-9-18-25(23,6)27/h11-12,16,23,26-27H,7-10,13-15,17-19H2,1-6H3/b20-11+,21-12+,22-16+/t23-,25-/m0/s1

InChIKey

QUPQWMJLAYCBOI-VHJBELJQSA-N

Compound name

(1S,2S)-2-[(3E,7E,11E)-13-hydroxy-3,7,11-trimethyltrideca-3,7,11-trienyl]-1,3,3-trimethylcyclohexan-1-ol

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]+	377.34142	199.3
[M+Na]+	399.32336	200.2
[M-H]-	375.32686	197.6
[M+NH4]+	394.36796	214.2
[M+K]+	415.29730	194.9
[M+H-H2O]+	359.33140	195.0
[M+HCOO]-	421.33234	209.2
[M+CH3COO]-	435.34799	218.9
[M+Na-2H]-	397.30881	193.1
[M]+	376.33359	197.2
[M]-	376.33469	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.34142

199.3

[M+Na]+

399.32336

200.2

[M-H]-

375.32686

197.6

[M+NH4]+

394.36796

214.2

[M+K]+

415.29730

194.9

[M+H-H2O]+

359.33140

195.0

[M+HCOO]-

421.33234

209.2

[M+CH3COO]-

435.34799

218.9

[M+Na-2H]-

397.30881

193.1

[M]+

376.33359

197.2

[M]-

376.33469

197.2

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

Preluffariellolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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