PubChemLite - Nsc295662 (C34H47NO10)

Structural Information

Molecular Formula

SMILES

CCN1CC2(C(CC(C34C2C(C(C31)C5=CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC

InChI

InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3

InChIKey

AWCSAXLOUNZFKK-UHFFFAOYSA-N

Compound name

[11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] 3,4-dimethoxybenzoate

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]+	630.32728	241.1
[M+Na]+	652.30922	243.0
[M-H]-	628.31272	242.4
[M+NH4]+	647.35382	254.0
[M+K]+	668.28316	241.6
[M+H-H2O]+	612.31726	232.9
[M+HCOO]-	674.31820	239.2
[M+CH3COO]-	688.33385	269.6
[M+Na-2H]-	650.29467	237.9
[M]+	629.31945	250.3
[M]-	629.32055	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.32728

241.1

[M+Na]+

652.30922

243.0

[M-H]-

628.31272

242.4

[M+NH4]+

647.35382

254.0

[M+K]+

668.28316

241.6

[M+H-H2O]+

612.31726

232.9

[M+HCOO]-

674.31820

239.2

[M+CH3COO]-

688.33385

269.6

[M+Na-2H]-

650.29467

237.9

[M]+

629.31945

250.3

[M]-

629.32055

250.3

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

Nsc295662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe