PubChemLite - Ganoderic acid md (C35H54O7)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)C(C/C=C(/C)\C(=O)O)OC(=O)C

InChI

InChI=1S/C35H54O7/c1-20(31(38)39)11-12-26(41-22(3)36)21(2)24-13-18-35(9)30-25(14-17-34(24,35)8)33(7)16-15-29(42-23(4)37)32(5,6)28(33)19-27(30)40-10/h11,21,24,26-29H,12-19H2,1-10H3,(H,38,39)/b20-11-

InChIKey

UBGHTOOEMRLEGM-JAIQZWGSSA-N

Compound name

(Z)-5-acetyloxy-6-(3-acetyloxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[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]+	587.39424	237.8
[M+Na]+	609.37618	238.5
[M-H]-	585.37968	238.2
[M+NH4]+	604.42078	252.5
[M+K]+	625.35012	236.7
[M+H-H2O]+	569.38422	235.0
[M+HCOO]-	631.38516	236.8
[M+CH3COO]-	645.40081	261.4
[M+Na-2H]-	607.36163	229.7
[M]+	586.38641	239.3
[M]-	586.38751	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.39424

237.8

[M+Na]+

609.37618

238.5

[M-H]-

585.37968

238.2

[M+NH4]+

604.42078

252.5

[M+K]+

625.35012

236.7

[M+H-H2O]+

569.38422

235.0

[M+HCOO]-

631.38516

236.8

[M+CH3COO]-

645.40081

261.4

[M+Na-2H]-

607.36163

229.7

[M]+

586.38641

239.3

[M]-

586.38751

239.3

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

Ganoderic acid md

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe