PubChemLite - 6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one (C34H56O9)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(=O)C5)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)OC

InChI

InChI=1S/C34H56O9/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)8-13-34(40-5)19(2)27-25(43-34)15-24-22-7-6-20-14-21(36)9-11-32(20,3)23(22)10-12-33(24,27)4/h18-20,22-31,35,37-39H,6-17H2,1-5H3

InChIKey

BDENGJXHUIIQRH-UHFFFAOYSA-N

Compound name

6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one

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]+	609.39974	244.5
[M+Na]+	631.38168	244.1
[M-H]-	607.38518	246.2
[M+NH4]+	626.42628	254.5
[M+K]+	647.35562	242.0
[M+H-H2O]+	591.38972	240.9
[M+HCOO]-	653.39066	236.1
[M+CH3COO]-	667.40631	260.6
[M+Na-2H]-	629.36713	236.3
[M]+	608.39191	241.3
[M]-	608.39301	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.39974

244.5

[M+Na]+

631.38168

244.1

[M-H]-

607.38518

246.2

[M+NH4]+

626.42628

254.5

[M+K]+

647.35562

242.0

[M+H-H2O]+

591.38972

240.9

[M+HCOO]-

653.39066

236.1

[M+CH3COO]-

667.40631

260.6

[M+Na-2H]-

629.36713

236.3

[M]+

608.39191

241.3

[M]-

608.39301

241.3

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

6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe