Ganoderic acid xi (C30H42O7)

Structural Information

Molecular Formula

SMILES

CC(CC(/C=C(\C)/C(=O)O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C

InChI

InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21-22,31,34H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+

InChIKey

PRJBNEAPLDQWLQ-LFIBNONCSA-N

Compound name

(E)-4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic 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]+	515.300276	216.1
[M+Na]+	537.282218	220.7
[M-H]-	513.285724	215.7
[M+NH4]+	532.326823	233.1
[M+K]+	553.256158	216.7
[M+H-H2O]+	497.290260	214.7
[M+HCOO]-	559.291201	215.9
[M+CH3COO]-	573.306851	245.7
[M+Na-2H]-	535.267666	211.0
[M]+	514.29245142	214.5
[M]-	514.29354858	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.300276

216.1

[M+Na]+

537.282218

220.7

[M-H]-

513.285724

215.7

[M+NH4]+

532.326823

233.1

[M+K]+

553.256158

216.7

[M+H-H2O]+

497.290260

214.7

[M+HCOO]-

559.291201

215.9

[M+CH3COO]-

573.306851

245.7

[M+Na-2H]-

535.267666

211.0

[M]+

514.29245142

214.5

[M]-

514.29354858

214.5

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

Ganoderic acid xi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe