PubChemLite - Ganoderic acid e (C30H40O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H40O7/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/h15-16,18,21H,8-14H2,1-7H3,(H,36,37)

InChIKey

VBGDQDJVTLQGNO-UHFFFAOYSA-N

Compound name

2-methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic 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]+	513.28468	211.1
[M+Na]+	535.26662	216.5
[M-H]-	511.27012	213.3
[M+NH4]+	530.31122	229.2
[M+K]+	551.24056	213.2
[M+H-H2O]+	495.27466	208.8
[M+HCOO]-	557.27560	214.1
[M+CH3COO]-	571.29125	249.4
[M+Na-2H]-	533.25207	206.9
[M]+	512.27685	212.1
[M]-	512.27795	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.28468

211.1

[M+Na]+

535.26662

216.5

[M-H]-

511.27012

213.3

[M+NH4]+

530.31122

229.2

[M+K]+

551.24056

213.2

[M+H-H2O]+

495.27466

208.8

[M+HCOO]-

557.27560

214.1

[M+CH3COO]-

571.29125

249.4

[M+Na-2H]-

533.25207

206.9

[M]+

512.27685

212.1

[M]-

512.27795

212.1

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

Ganoderic acid e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe