PubChemLite - Methyl dihydroxy-trimethyl-oxo-[?]carboxylate (C21H30O6)

Structural Information

Molecular Formula

SMILES

CC1=C2CC/C(=C\CC[C@]([C@@H]3CC[C@@](O3)(C([C@@H]1O)C2=O)C)(C)O)/C(=O)OC

InChI

InChI=1S/C21H30O6/c1-12-14-8-7-13(19(24)26-4)6-5-10-20(2,25)15-9-11-21(3,27-15)16(17(12)22)18(14)23/h6,15-17,22,25H,5,7-11H2,1-4H3/b13-6+/t15-,16?,17+,20-,21+/m0/s1

InChIKey

ZVRUAKOPQUAIKO-MDMLQMLZSA-N

Compound name

methyl (1R,3S,8E,12S,13S)-3,12-dihydroxy-1,4,12-trimethyl-17-oxo-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-diene-8-carboxylate

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]+	379.21150	187.9
[M+Na]+	401.19344	195.0
[M-H]-	377.19694	187.1
[M+NH4]+	396.23804	205.8
[M+K]+	417.16738	193.2
[M+H-H2O]+	361.20148	189.8
[M+HCOO]-	423.20242	197.6
[M+CH3COO]-	437.21807	210.4
[M+Na-2H]-	399.17889	186.8
[M]+	378.20367	187.8
[M]-	378.20477	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.21150

187.9

[M+Na]+

401.19344

195.0

[M-H]-

377.19694

187.1

[M+NH4]+

396.23804

205.8

[M+K]+

417.16738

193.2

[M+H-H2O]+

361.20148

189.8

[M+HCOO]-

423.20242

197.6

[M+CH3COO]-

437.21807

210.4

[M+Na-2H]-

399.17889

186.8

[M]+

378.20367

187.8

[M]-

378.20477

187.8

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

Methyl dihydroxy-trimethyl-oxo-[?]carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe