PubChemLite - Cyclopassifloic acid a (C31H52O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(CC(C(C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)O)(CO)O

InChI

InChI=1S/C31H52O7/c1-17(2)30(38,16-32)14-20(33)18(3)19-9-10-27(5)21-7-8-22-28(6,25(36)37)23(34)13-24(35)31(22)15-29(21,31)12-11-26(19,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)

InChIKey

DHBRFQPOOWANLV-UHFFFAOYSA-N

Compound name

15-[3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic 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]+	537.37858	222.2
[M+Na]+	559.36052	223.6
[M-H]-	535.36402	219.2
[M+NH4]+	554.40512	233.1
[M+K]+	575.33446	222.2
[M+H-H2O]+	519.36856	224.3
[M+HCOO]-	581.36950	212.5
[M+CH3COO]-	595.38515	242.8
[M+Na-2H]-	557.34597	220.2
[M]+	536.37075	221.8
[M]-	536.37185	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.37858

222.2

[M+Na]+

559.36052

223.6

[M-H]-

535.36402

219.2

[M+NH4]+

554.40512

233.1

[M+K]+

575.33446

222.2

[M+H-H2O]+

519.36856

224.3

[M+HCOO]-

581.36950

212.5

[M+CH3COO]-

595.38515

242.8

[M+Na-2H]-

557.34597

220.2

[M]+

536.37075

221.8

[M]-

536.37185

221.8

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

Cyclopassifloic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe