PubChemLite - Mniopetal e (C15H20O6)

Structural Information

Molecular Formula

SMILES

CC1(C[C@@H]([C@@H]([C@@]23[C@H]1CC=C([C@@H]2[C@H](OC3=O)O)C=O)O)O)C

InChI

InChI=1S/C15H20O6/c1-14(2)5-8(17)11(18)15-9(14)4-3-7(6-16)10(15)12(19)21-13(15)20/h3,6,8-12,17-19H,4-5H2,1-2H3/t8-,9-,10+,11-,12-,15+/m0/s1

InChIKey

FCQQCKZJCMQQPN-DKCZEEBHSA-N

Compound name

(3S,3aS,6aS,9S,10R,10aR)-3,9,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde

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]+	297.13326	163.1
[M+Na]+	319.11520	171.5
[M-H]-	295.11870	166.0
[M+NH4]+	314.15980	183.2
[M+K]+	335.08914	168.9
[M+H-H2O]+	279.12324	160.1
[M+HCOO]-	341.12418	174.7
[M+CH3COO]-	355.13983	197.4
[M+Na-2H]-	317.10065	165.7
[M]+	296.12543	162.2
[M]-	296.12653	162.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.13326

163.1

[M+Na]+

319.11520

171.5

[M-H]-

295.11870

166.0

[M+NH4]+

314.15980

183.2

[M+K]+

335.08914

168.9

[M+H-H2O]+

279.12324

160.1

[M+HCOO]-

341.12418

174.7

[M+CH3COO]-

355.13983

197.4

[M+Na-2H]-

317.10065

165.7

[M]+

296.12543

162.2

[M]-

296.12653

162.2

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

Mniopetal e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe