PubChemLite - Nsc624744 (C28H43NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H43NO8/c1-7-29-12-26(13-33-4)9-8-19(32)28-17-10-16-18(34-5)11-27(37-15(3)31,20(17)22(16)36-14(2)30)21(25(28)29)23(35-6)24(26)28/h16-25,32H,7-13H2,1-6H3

InChIKey

HRNMOJZLZGYPOJ-UHFFFAOYSA-N

Compound name

[8-acetyloxy-11-ethyl-16-hydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-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]+	522.30618	219.4
[M+Na]+	544.28812	221.2
[M-H]-	520.29162	218.0
[M+NH4]+	539.33272	237.5
[M+K]+	560.26206	218.4
[M+H-H2O]+	504.29616	213.4
[M+HCOO]-	566.29710	217.6
[M+CH3COO]-	580.31275	250.5
[M+Na-2H]-	542.27357	216.0
[M]+	521.29835	224.1
[M]-	521.29945	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.30618

219.4

[M+Na]+

544.28812

221.2

[M-H]-

520.29162

218.0

[M+NH4]+

539.33272

237.5

[M+K]+

560.26206

218.4

[M+H-H2O]+

504.29616

213.4

[M+HCOO]-

566.29710

217.6

[M+CH3COO]-

580.31275

250.5

[M+Na-2H]-

542.27357

216.0

[M]+

521.29835

224.1

[M]-

521.29945

224.1

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

Nsc624744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe