PubChemLite - Preaustinoid a1 (C26H36O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H36O7/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/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1

InChIKey

XBLDTXYFLHSWHN-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]octadecane-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]+	461.25338	190.9
[M+Na]+	483.23532	199.1
[M-H]-	459.23882	194.6
[M+NH4]+	478.27992	211.4
[M+K]+	499.20926	197.9
[M+H-H2O]+	443.24336	186.4
[M+HCOO]-	505.24430	193.5
[M+CH3COO]-	519.25995	236.2
[M+Na-2H]-	481.22077	195.7
[M]+	460.24555	190.3
[M]-	460.24665	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.25338

190.9

[M+Na]+

483.23532

199.1

[M-H]-

459.23882

194.6

[M+NH4]+

478.27992

211.4

[M+K]+

499.20926

197.9

[M+H-H2O]+

443.24336

186.4

[M+HCOO]-

505.24430

193.5

[M+CH3COO]-

519.25995

236.2

[M+Na-2H]-

481.22077

195.7

[M]+

460.24555

190.3

[M]-

460.24665

190.3

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

Preaustinoid a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe