PubChemLite - Preaustinoid a (C26H36O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC(=O)C([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/C26H36O6/c1-14-23(5)13-16-22(4)11-10-17(27)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

IRPHRMHQEPXQQF-RFMSQVAGSA-N

Compound name

methyl (1R,2S,5S,10S,11S,13R,15S)-15-hydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadecane-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]+	445.25848	198.3
[M+Na]+	467.24042	205.0
[M+NH4]+	462.28502	211.6
[M+K]+	483.21436	190.4
[M-H]-	443.24392	197.1
[M+Na-2H]-	465.22587	202.2
[M]+	444.25065	199.6
[M]-	444.25175	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.25848

198.3

[M+Na]+

467.24042

205.0

[M+NH4]+

462.28502

211.6

[M+K]+

483.21436

190.4

[M-H]-

443.24392

197.1

[M+Na-2H]-

465.22587

202.2

[M]+

444.25065

199.6

[M]-

444.25175

199.6

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

Preaustinoid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe