PubChemLite - O3-[acetoxy(tetramethyl)[?]yl] o1-methyl propanedioate (C26H40O6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2[C@](CCCC2(C)C)([C@]34[C@@H]1C[C@H](C(C3)(CC4)C)OC(=O)CC(=O)OC)C

InChI

InChI=1S/C26H40O6/c1-16(27)31-18-13-19-23(2,3)8-7-9-25(19,5)26-11-10-24(4,15-26)20(12-17(18)26)32-22(29)14-21(28)30-6/h17-20H,7-15H2,1-6H3/t17-,18+,19+,20-,24?,25+,26+/m1/s1

InChIKey

BVXCYBXEGSWALE-QTRPTKIASA-N

Compound name

3-O-[(1S,2S,7S,9S,10S,12R)-9-acetyloxy-2,6,6,13-tetramethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] 1-O-methyl propanedioate

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]+	449.28978	207.6
[M+Na]+	471.27172	210.9
[M-H]-	447.27522	209.8
[M+NH4]+	466.31632	228.9
[M+K]+	487.24566	208.4
[M+H-H2O]+	431.27976	202.7
[M+HCOO]-	493.28070	212.5
[M+CH3COO]-	507.29635	233.0
[M+Na-2H]-	469.25717	206.2
[M]+	448.28195	208.4
[M]-	448.28305	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.28978

207.6

[M+Na]+

471.27172

210.9

[M-H]-

447.27522

209.8

[M+NH4]+

466.31632

228.9

[M+K]+

487.24566

208.4

[M+H-H2O]+

431.27976

202.7

[M+HCOO]-

493.28070

212.5

[M+CH3COO]-

507.29635

233.0

[M+Na-2H]-

469.25717

206.2

[M]+

448.28195

208.4

[M]-

448.28305

208.4

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

O3-[acetoxy(tetramethyl)[?]yl] o1-methyl propanedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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