PubChemLite - Cyclotricuspidogenin c (C31H52O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCC(C)C1C(CC2(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)10-9-18(3)24-19(33)14-27(5)20-7-8-21-28(6,25(36)37)22(34)13-23(35)31(21)15-29(20,31)12-11-26(24,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)

InChIKey

CPHVNLRAJPTYSD-UHFFFAOYSA-N

Compound name

4,6,14-trihydroxy-15-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-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	222.5
[M+Na]+	559.36052	224.9
[M-H]-	535.36402	219.8
[M+NH4]+	554.40512	233.7
[M+K]+	575.33446	222.8
[M+H-H2O]+	519.36856	224.4
[M+HCOO]-	581.36950	213.6
[M+CH3COO]-	595.38515	243.2
[M+Na-2H]-	557.34597	221.0
[M]+	536.37075	223.0
[M]-	536.37185	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.37858

222.5

[M+Na]+

559.36052

224.9

[M-H]-

535.36402

219.8

[M+NH4]+

554.40512

233.7

[M+K]+

575.33446

222.8

[M+H-H2O]+

519.36856

224.4

[M+HCOO]-

581.36950

213.6

[M+CH3COO]-

595.38515

243.2

[M+Na-2H]-

557.34597

221.0

[M]+

536.37075

223.0

[M]-

536.37185

223.0

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

Cyclotricuspidogenin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe