PubChemLite - O-methylganoderic acid o (C37H56O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+

InChIKey

GXKWNYCHKLAQPO-UDWIEESQSA-N

Compound name

(E)-5-acetyloxy-6-(3,15-diacetyloxy-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]+	645.39974	244.0
[M+Na]+	667.38168	244.1
[M-H]-	643.38518	244.1
[M+NH4]+	662.42628	256.3
[M+K]+	683.35562	244.5
[M+H-H2O]+	627.38972	242.6
[M+HCOO]-	689.39066	241.8
[M+CH3COO]-	703.40631	272.0
[M+Na-2H]-	665.36713	235.7
[M]+	644.39191	248.5
[M]-	644.39301	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.39974

244.0

[M+Na]+

667.38168

244.1

[M-H]-

643.38518

244.1

[M+NH4]+

662.42628

256.3

[M+K]+

683.35562

244.5

[M+H-H2O]+

627.38972

242.6

[M+HCOO]-

689.39066

241.8

[M+CH3COO]-

703.40631

272.0

[M+Na-2H]-

665.36713

235.7

[M]+

644.39191

248.5

[M]-

644.39301

248.5

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

O-methylganoderic acid o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe