Megxp0_001712 (C21H26O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26O6/c1-19-11-15(13-7-10-26-12-13)27-17(22)14(19)6-9-20(2)16(19)5-4-8-21(20,24)18(23)25-3/h4,7-8,10,12,14-16,24H,5-6,9,11H2,1-3H3/t14-,15+,16-,19+,20-,21+/m1/s1

InChIKey

WWNYZTBMVRRLJM-GOLBOHCDSA-N

Compound name

methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-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]+	375.180216	185.1
[M+Na]+	397.162158	191.7
[M-H]-	373.165664	192.7
[M+NH4]+	392.206763	203.2
[M+K]+	413.136098	191.0
[M+H-H2O]+	357.170200	179.2
[M+HCOO]-	419.171141	195.4
[M+CH3COO]-	433.186791	213.9
[M+Na-2H]-	395.147606	188.3
[M]+	374.17239142	185.3
[M]-	374.17348858	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.180216

185.1

[M+Na]+

397.162158

191.7

[M-H]-

373.165664

192.7

[M+NH4]+

392.206763

203.2

[M+K]+

413.136098

191.0

[M+H-H2O]+

357.170200

179.2

[M+HCOO]-

419.171141

195.4

[M+CH3COO]-

433.186791

213.9

[M+Na-2H]-

395.147606

188.3

[M]+

374.17239142

185.3

[M]-

374.17348858

185.3

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

Megxp0_001712

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe