PubChemLite - Pretoxin (C19H24O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@@H]1C[C@]2([C@H]3[C@H](O3)[C@@]4([C@]2([C@@H]([C@H]5[C@H]([C@@H]4C(=O)O5)C(=C)C)O)C)O)OC1=O)O

InChI

InChI=1S/C19H24O8/c1-6(2)9-10-16(23)25-11(9)12(21)17(4)18(13-14(26-13)19(10,17)24)5-8(7(3)20)15(22)27-18/h7-14,20-21,24H,1,5H2,2-4H3/t7-,8-,9-,10+,11+,12+,13+,14-,17-,18+,19-/m0/s1

InChIKey

YZZUQHDYJXWFNG-VVEMGJRMSA-N

Compound name

(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-hydroxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione

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]+	381.15441	177.6
[M+Na]+	403.13635	187.8
[M-H]-	379.13985	182.9
[M+NH4]+	398.18095	193.7
[M+K]+	419.11029	185.8
[M+H-H2O]+	363.14439	181.0
[M+HCOO]-	425.14533	180.4
[M+CH3COO]-	439.16098	218.4
[M+Na-2H]-	401.12180	178.7
[M]+	380.14658	184.8
[M]-	380.14768	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.15441

177.6

[M+Na]+

403.13635

187.8

[M-H]-

379.13985

182.9

[M+NH4]+

398.18095

193.7

[M+K]+

419.11029

185.8

[M+H-H2O]+

363.14439

181.0

[M+HCOO]-

425.14533

180.4

[M+CH3COO]-

439.16098

218.4

[M+Na-2H]-

401.12180

178.7

[M]+

380.14658

184.8

[M]-

380.14768

184.8

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

Pretoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe