PubChemLite - Cyclopassifloic acid c (C31H52O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H52O7/c1-18(2)30(38,17-32)14-12-27(5,37)19-9-10-25(3)20-7-8-21-28(6,24(35)36)22(33)15-23(34)31(21)16-29(20,31)13-11-26(19,25)4/h18-23,32-34,37-38H,7-17H2,1-6H3,(H,35,36)

InChIKey

MXCWXDOOLGFUMA-UHFFFAOYSA-N

Compound name

15-[2,5-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	224.2
[M+Na]+	559.36052	226.2
[M-H]-	535.36402	221.3
[M+NH4]+	554.40512	235.3
[M+K]+	575.33446	224.5
[M+H-H2O]+	519.36856	226.2
[M+HCOO]-	581.36950	214.8
[M+CH3COO]-	595.38515	241.5
[M+Na-2H]-	557.34597	225.9
[M]+	536.37075	224.6
[M]-	536.37185	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.37858

224.2

[M+Na]+

559.36052

226.2

[M-H]-

535.36402

221.3

[M+NH4]+

554.40512

235.3

[M+K]+

575.33446

224.5

[M+H-H2O]+

519.36856

226.2

[M+HCOO]-

581.36950

214.8

[M+CH3COO]-

595.38515

241.5

[M+Na-2H]-

557.34597

225.9

[M]+

536.37075

224.6

[M]-

536.37185

224.6

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

Cyclopassifloic acid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe