Ns00117681 (C25H38O6)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C(=O)OC1CC(=C)C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O

InChI

InChI=1S/C25H38O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,16,18-21,23,26-27H,2,6,9-10,12-14H2,1,3-5H3,(H,28,29)

InChIKey

SQCZTCQYRLPXBU-UHFFFAOYSA-N

Compound name

7-[8-(2,2-dimethylbutanoyloxy)-2-methyl-6-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic 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]+	435.274126	205.8
[M+Na]+	457.256068	206.4
[M-H]-	433.259574	203.9
[M+NH4]+	452.300673	214.2
[M+K]+	473.230008	203.5
[M+H-H2O]+	417.264110	199.9
[M+HCOO]-	479.265051	211.9
[M+CH3COO]-	493.280701	229.2
[M+Na-2H]-	455.241516	199.2
[M]+	434.26630142	205.5
[M]-	434.26739858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.274126

205.8

[M+Na]+

457.256068

206.4

[M-H]-

433.259574

203.9

[M+NH4]+

452.300673

214.2

[M+K]+

473.230008

203.5

[M+H-H2O]+

417.264110

199.9

[M+HCOO]-

479.265051

211.9

[M+CH3COO]-

493.280701

229.2

[M+Na-2H]-

455.241516

199.2

[M]+

434.26630142

205.5

[M]-

434.26739858

205.5

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

Ns00117681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe