PubChemLite - Ganoderic acid mj (C33H52O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H52O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-27,35H,11-18H2,1-9H3,(H,36,37)/b19-10-

InChIKey

HOOKULHKMWTXDO-GRSHGNNSSA-N

Compound name

(Z)-5-acetyloxy-6-(3-hydroxy-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]+	545.38368	231.4
[M+Na]+	567.36562	232.8
[M-H]-	543.36912	231.0
[M+NH4]+	562.41022	247.4
[M+K]+	583.33956	229.6
[M+H-H2O]+	527.37366	228.4
[M+HCOO]-	589.37460	230.2
[M+CH3COO]-	603.39025	252.2
[M+Na-2H]-	565.35107	224.0
[M]+	544.37585	230.4
[M]-	544.37695	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.38368

231.4

[M+Na]+

567.36562

232.8

[M-H]-

543.36912

231.0

[M+NH4]+

562.41022

247.4

[M+K]+

583.33956

229.6

[M+H-H2O]+

527.37366

228.4

[M+HCOO]-

589.37460

230.2

[M+CH3COO]-

603.39025

252.2

[M+Na-2H]-

565.35107

224.0

[M]+

544.37585

230.4

[M]-

544.37695

230.4

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

Ganoderic acid mj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe