PubChemLite - Refchem:506346 (C20H28O7)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C20H28O7/c1-11-5-6-19(9-24-12(2)21)16(7-11)27-17-14(23)8-15(26-13(3)22)18(19,4)20(17)10-25-20/h7,14-17,23H,5-6,8-10H2,1-4H3/t14-,15-,16-,17-,18-,19-,20-/m1/s1

InChIKey

KOCZDKBOPGGJTF-BQTQRSMXSA-N

Compound name

[(1S,2R,7R,9R,10R,12R,13R)-12-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.3.1.02,7]tridec-5-ene-13,2'-oxirane]-2-yl]methyl acetate

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]+	381.19078	187.9
[M+Na]+	403.17272	195.2
[M-H]-	379.17622	194.0
[M+NH4]+	398.21732	200.1
[M+K]+	419.14666	197.3
[M+H-H2O]+	363.18076	183.0
[M+HCOO]-	425.18170	194.0
[M+CH3COO]-	439.19735	219.5
[M+Na-2H]-	401.15817	192.5
[M]+	380.18295	194.8
[M]-	380.18405	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.19078

187.9

[M+Na]+

403.17272

195.2

[M-H]-

379.17622

194.0

[M+NH4]+

398.21732

200.1

[M+K]+

419.14666

197.3

[M+H-H2O]+

363.18076

183.0

[M+HCOO]-

425.18170

194.0

[M+CH3COO]-

439.19735

219.5

[M+Na-2H]-

401.15817

192.5

[M]+

380.18295

194.8

[M]-

380.18405

194.8

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

Refchem:506346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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