PubChemLite - Nsc624754 (C36H49NO10)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C)OC)OC(=O)C7=CC=C(C=C7)OC)COC

InChI

InChI=1S/C36H49NO10/c1-8-37-17-34(18-41-4)14-13-26(46-33(40)21-9-11-22(42-5)12-10-21)36-24-15-23-25(43-6)16-35(47-20(3)39,27(24)29(23)45-19(2)38)28(32(36)37)30(44-7)31(34)36/h9-12,23-32H,8,13-18H2,1-7H3

InChIKey

PNRAXFNLVIQWJI-UHFFFAOYSA-N

Compound name

[4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] 4-methoxybenzoate

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]+	656.34291	245.7
[M+Na]+	678.32485	244.9
[M-H]-	654.32835	247.8
[M+NH4]+	673.36945	257.9
[M+K]+	694.29879	244.3
[M+H-H2O]+	638.33289	237.1
[M+HCOO]-	700.33383	243.0
[M+CH3COO]-	714.34948	275.5
[M+Na-2H]-	676.31030	240.4
[M]+	655.33508	253.6
[M]-	655.33618	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.34291

245.7

[M+Na]+

678.32485

244.9

[M-H]-

654.32835

247.8

[M+NH4]+

673.36945

257.9

[M+K]+

694.29879

244.3

[M+H-H2O]+

638.33289

237.1

[M+HCOO]-

700.33383

243.0

[M+CH3COO]-

714.34948

275.5

[M+Na-2H]-

676.31030

240.4

[M]+

655.33508

253.6

[M]-

655.33618

253.6

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

Nsc624754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe