PubChemLite - Nsc624748 (C33H43NO10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C=O)OC)COC)OC)O)OC

InChI

InChI=1S/C33H43NO10/c1-18(36)44-32-14-22(41-4)31(38)13-20(23(32)28(31)43-29(37)19-9-7-6-8-10-19)33-21(40-3)11-12-30(16-39-2)15-34(17-35)27(33)24(32)25(42-5)26(30)33/h6-10,17,20-28,38H,11-16H2,1-5H3

InChIKey

GBMABZYFIUYWPG-UHFFFAOYSA-N

Compound name

[8-acetyloxy-11-formyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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]+	614.29598	233.6
[M+Na]+	636.27792	234.9
[M-H]-	612.28142	235.1
[M+NH4]+	631.32252	248.7
[M+K]+	652.25186	233.2
[M+H-H2O]+	596.28596	224.7
[M+HCOO]-	658.28690	231.7
[M+CH3COO]-	672.30255	263.8
[M+Na-2H]-	634.26337	232.2
[M]+	613.28815	240.2
[M]-	613.28925	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.29598

233.6

[M+Na]+

636.27792

234.9

[M-H]-

612.28142

235.1

[M+NH4]+

631.32252

248.7

[M+K]+

652.25186

233.2

[M+H-H2O]+

596.28596

224.7

[M+HCOO]-

658.28690

231.7

[M+CH3COO]-

672.30255

263.8

[M+Na-2H]-

634.26337

232.2

[M]+

613.28815

240.2

[M]-

613.28925

240.2

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

Nsc624748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe