PubChemLite - 8-o-ethylaconine (C27H45NO8)

Structural Information

Molecular Formula

SMILES

CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6O)O)OC)OCC)OC)OC)O)COC

InChI

InChI=1S/C27H45NO8/c1-7-28-12-24(13-32-3)15(29)9-16(33-4)27-14-10-25(31)17(34-5)11-26(36-8-2,18(14)23(25)30)19(22(27)28)20(35-6)21(24)27/h14-23,29-31H,7-13H2,1-6H3

InChIKey

SHPOWCFBTVMHGI-UHFFFAOYSA-N

Compound name

8-ethoxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,14-triol

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]+	512.32178	216.7
[M+Na]+	534.30372	220.7
[M-H]-	510.30722	213.6
[M+NH4]+	529.34832	236.5
[M+K]+	550.27766	216.6
[M+H-H2O]+	494.31176	211.1
[M+HCOO]-	556.31270	214.0
[M+CH3COO]-	570.32835	245.5
[M+Na-2H]-	532.28917	216.4
[M]+	511.31395	222.0
[M]-	511.31505	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.32178

216.7

[M+Na]+

534.30372

220.7

[M-H]-

510.30722

213.6

[M+NH4]+

529.34832

236.5

[M+K]+

550.27766

216.6

[M+H-H2O]+

494.31176

211.1

[M+HCOO]-

556.31270

214.0

[M+CH3COO]-

570.32835

245.5

[M+Na-2H]-

532.28917

216.4

[M]+

511.31395

222.0

[M]-

511.31505

222.0

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

8-o-ethylaconine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe