Topotecan (C23H23N3O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O

InChI

InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1

InChIKey

UCFGDBYHRUNTLO-QHCPKHFHSA-N

Compound name

(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

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]+	422.171036	199.8
[M+Na]+	444.152978	210.1
[M-H]-	420.156484	204.4
[M+NH4]+	439.197583	213.1
[M+K]+	460.126918	206.0
[M+H-H2O]+	404.161020	190.8
[M+HCOO]-	466.161961	211.7
[M+CH3COO]-	480.177611	208.8
[M+Na-2H]-	442.138426	203.0
[M]+	421.16321142	205.0
[M]-	421.16430858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.171036

199.8

[M+Na]+

444.152978

210.1

[M-H]-

420.156484

204.4

[M+NH4]+

439.197583

213.1

[M+K]+

460.126918

206.0

[M+H-H2O]+

404.161020

190.8

[M+HCOO]-

466.161961

211.7

[M+CH3COO]-

480.177611

208.8

[M+Na-2H]-

442.138426

203.0

[M]+

421.16321142

205.0

[M]-

421.16430858

205.0

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

Topotecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe