PubChemLite - 38146-91-7 (C33H49NO12)

Structural Information

Molecular Formula

SMILES

CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C)OC(=O)C)OC)OC(=O)C)OC)OC)OC(=O)C)COC

InChI

InChI=1S/C33H49NO12/c1-10-34-14-30(15-39-6)21(43-16(2)35)11-22(40-7)33-20-12-31(45-18(4)37)23(41-8)13-32(46-19(5)38,24(20)29(31)44-17(3)36)25(28(33)34)26(42-9)27(30)33/h20-29H,10-15H2,1-9H3

InChIKey

AGOURVNSAGQTPY-UHFFFAOYSA-N

Compound name

[4,5,8-triacetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-14-yl] acetate

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]+	652.33278	235.5
[M+Na]+	674.31472	235.8
[M-H]-	650.31822	234.2
[M+NH4]+	669.35932	250.2
[M+K]+	690.28866	237.4
[M+H-H2O]+	634.32276	231.7
[M+HCOO]-	696.32370	232.0
[M+CH3COO]-	710.33935	274.3
[M+Na-2H]-	672.30017	233.6
[M]+	651.32495	247.6
[M]-	651.32605	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.33278

235.5

[M+Na]+

674.31472

235.8

[M-H]-

650.31822

234.2

[M+NH4]+

669.35932

250.2

[M+K]+

690.28866

237.4

[M+H-H2O]+

634.32276

231.7

[M+HCOO]-

696.32370

232.0

[M+CH3COO]-

710.33935

274.3

[M+Na-2H]-

672.30017

233.6

[M]+

651.32495

247.6

[M]-

651.32605

247.6

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

38146-91-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe