Chebi:231738 (C26H38O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=O)O1)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]2C(O2)(C)C)O

InChI

InChI=1S/C26H38O4/c1-18(10-8-12-20(3)14-16-24-26(5,6)30-24)9-7-11-19(2)13-15-22-23(27)17-21(4)29-25(22)28/h9,12-13,17,24,27H,7-8,10-11,14-16H2,1-6H3/b18-9+,19-13+,20-12+/t24-/m0/s1

InChIKey

NOUDQNHOBOKUQE-BHPSZCLXSA-N

Compound name

3-[(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienyl]-4-hydroxy-6-methylpyran-2-one

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]+	415.284276	200.2
[M+Na]+	437.266218	206.9
[M-H]-	413.269724	207.0
[M+NH4]+	432.310823	205.8
[M+K]+	453.240158	203.4
[M+H-H2O]+	397.274260	193.6
[M+HCOO]-	459.275201	214.4
[M+CH3COO]-	473.290851	229.7
[M+Na-2H]-	435.251666	197.2
[M]+	414.27645142	209.9
[M]-	414.27754858	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.284276

200.2

[M+Na]+

437.266218

206.9

[M-H]-

413.269724

207.0

[M+NH4]+

432.310823

205.8

[M+K]+

453.240158

203.4

[M+H-H2O]+

397.274260

193.6

[M+HCOO]-

459.275201

214.4

[M+CH3COO]-

473.290851

229.7

[M+Na-2H]-

435.251666

197.2

[M]+

414.27645142

209.9

[M]-

414.27754858

209.9

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

Chebi:231738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe