PubChemLite - 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]+	422.17104	201.3
[M+Na]+	444.15298	214.7
[M+NH4]+	439.19758	209.1
[M+K]+	460.12692	208.6
[M-H]-	420.15648	204.5
[M+Na-2H]-	442.13843	202.7
[M]+	421.16321	204.3
[M]-	421.16431	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.17104

201.3

[M+Na]+

444.15298

214.7

[M+NH4]+

439.19758

209.1

[M+K]+

460.12692

208.6

[M-H]-

420.15648

204.5

[M+Na-2H]-

442.13843

202.7

[M]+

421.16321

204.3

[M]-

421.16431

204.3

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