Preaustinoid a2 (C26H34O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)(C=CC(=O)OC3(C)C)C

InChI

InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1

InChIKey

SGTJQTPUMKGFFZ-RFMSQVAGSA-N

Compound name

methyl (1R,2S,5S,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-9-ene-1-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]+	459.237716	190.2
[M+Na]+	481.219658	199.4
[M-H]-	457.223164	194.5
[M+NH4]+	476.264263	211.0
[M+K]+	497.193598	198.3
[M+H-H2O]+	441.227700	185.6
[M+HCOO]-	503.228641	194.3
[M+CH3COO]-	517.244291	235.7
[M+Na-2H]-	479.205106	195.8
[M]+	458.22989142	191.0
[M]-	458.23098858	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.237716

190.2

[M+Na]+

481.219658

199.4

[M-H]-

457.223164

194.5

[M+NH4]+

476.264263

211.0

[M+K]+

497.193598

198.3

[M+H-H2O]+

441.227700

185.6

[M+HCOO]-

503.228641

194.3

[M+CH3COO]-

517.244291

235.7

[M+Na-2H]-

479.205106

195.8

[M]+

458.22989142

191.0

[M]-

458.23098858

191.0

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

Preaustinoid a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe