2-[4-(6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (C33H56O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3

InChIKey

FBJYDOQUXQMQSS-UHFFFAOYSA-N

Compound name

2-[4-(6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	597.39974	242.9
[M+Na]+	619.38168	242.0
[M-H]-	595.38518	242.3
[M+NH4]+	614.42628	252.3
[M+K]+	635.35562	239.5
[M+H-H2O]+	579.38972	240.1
[M+HCOO]-	641.39066	231.8
[M+CH3COO]-	655.40631	255.2
[M+Na-2H]-	617.36713	234.6
[M]+	596.39191	237.2
[M]-	596.39301	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.39974

242.9

[M+Na]+

619.38168

242.0

[M-H]-

595.38518

242.3

[M+NH4]+

614.42628

252.3

[M+K]+

635.35562

239.5

[M+H-H2O]+

579.38972

240.1

[M+HCOO]-

641.39066

231.8

[M+CH3COO]-

655.40631

255.2

[M+Na-2H]-

617.36713

234.6

[M]+

596.39191

237.2

[M]-

596.39301

237.2

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

2-[4-(6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe