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	216.6
[M+Na]+	559.36052	219.4
[M+NH4]+	554.40512	227.4
[M+K]+	575.33446	213.4
[M-H]-	535.36402	221.0
[M+Na-2H]-	557.34597	219.5
[M]+	536.37075	219.8
[M]-	536.37185	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.37858

216.6

[M+Na]+

559.36052

219.4

[M+NH4]+

554.40512

227.4

[M+K]+

575.33446

213.4

[M-H]-

535.36402

221.0

[M+Na-2H]-

557.34597

219.5

[M]+

536.37075

219.8

[M]-

536.37185

219.8

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