PubChemLite - Ganoderic acid mb (C36H54O9)

Structural Information

Molecular Formula

SMILES

CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C)OC(=O)C)C(C/C=C(\C)/C(=O)O)OC(=O)C

InChI

InChI=1S/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+

InChIKey

CJPRYGHXZADIKU-YBFXNURJSA-N

Compound name

(E)-5-acetyloxy-6-(3,15-diacetyloxy-7-hydroxy-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]+	631.38408	241.4
[M+Na]+	653.36602	241.5
[M-H]-	629.36952	240.3
[M+NH4]+	648.41062	253.6
[M+K]+	669.33996	241.5
[M+H-H2O]+	613.37406	240.5
[M+HCOO]-	675.37500	238.0
[M+CH3COO]-	689.39065	267.7
[M+Na-2H]-	651.35147	233.1
[M]+	630.37625	243.9
[M]-	630.37735	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.38408

241.4

[M+Na]+

653.36602

241.5

[M-H]-

629.36952

240.3

[M+NH4]+

648.41062

253.6

[M+K]+

669.33996

241.5

[M+H-H2O]+

613.37406

240.5

[M+HCOO]-

675.37500

238.0

[M+CH3COO]-

689.39065

267.7

[M+Na-2H]-

651.35147

233.1

[M]+

630.37625

243.9

[M]-

630.37735

243.9

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

Ganoderic acid mb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe