PubChemLite - Dehydroluffariellolide diacid (C25H38O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/CC/C(=C/C(=O)O)/C(=O)O)/C)/C

InChI

InChI=1S/C25H38O4/c1-18(11-7-13-21(24(28)29)17-23(26)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17H,6-9,12-16H2,1-5H3,(H,26,27)(H,28,29)/b18-11+,19-10+,21-17-

InChIKey

UJEAOVLENYNVEU-SDMOIDSSSA-N

Compound name

(Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic 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]+	403.28428	202.2
[M+Na]+	425.26622	203.1
[M-H]-	401.26972	200.7
[M+NH4]+	420.31082	213.6
[M+K]+	441.24016	198.4
[M+H-H2O]+	385.27426	196.9
[M+HCOO]-	447.27520	212.4
[M+CH3COO]-	461.29085	223.3
[M+Na-2H]-	423.25167	193.7
[M]+	402.27645	201.5
[M]-	402.27755	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.28428

202.2

[M+Na]+

425.26622

203.1

[M-H]-

401.26972

200.7

[M+NH4]+

420.31082

213.6

[M+K]+

441.24016

198.4

[M+H-H2O]+

385.27426

196.9

[M+HCOO]-

447.27520

212.4

[M+CH3COO]-

461.29085

223.3

[M+Na-2H]-

423.25167

193.7

[M]+

402.27645

201.5

[M]-

402.27755

201.5

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

Dehydroluffariellolide diacid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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