PubChemLite - Npf-etoposide (C27H24FNO7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC=C(C=C6)F

InChI

InChI=1S/C27H24FNO7/c1-32-21-7-13(8-22(33-2)26(21)30)23-16-9-19-20(36-12-35-19)10-17(16)25(18-11-34-27(31)24(18)23)29-15-5-3-14(28)4-6-15/h3-10,18,23-25,29-30H,11-12H2,1-2H3/t18-,23+,24-,25+/m0/s1

InChIKey

OWZJVOYADMZDSO-LVEBQJTPSA-N

Compound name

(5S,5aS,8aR,9R)-5-(4-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

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]+	494.16098	213.9
[M+Na]+	516.14292	221.5
[M-H]-	492.14642	226.4
[M+NH4]+	511.18752	222.5
[M+K]+	532.11686	220.3
[M+H-H2O]+	476.15096	206.4
[M+HCOO]-	538.15190	226.3
[M+CH3COO]-	552.16755	222.6
[M+Na-2H]-	514.12837	211.9
[M]+	493.15315	218.3
[M]-	493.15425	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.16098

213.9

[M+Na]+

516.14292

221.5

[M-H]-

492.14642

226.4

[M+NH4]+

511.18752

222.5

[M+K]+

532.11686

220.3

[M+H-H2O]+

476.15096

206.4

[M+HCOO]-

538.15190

226.3

[M+CH3COO]-

552.16755

222.6

[M+Na-2H]-

514.12837

211.9

[M]+

493.15315

218.3

[M]-

493.15425

218.3

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

Npf-etoposide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe