PubChemLite - 7-chlorocamptothecin (C20H15ClN2O4)

Structural Information

Molecular Formula

SMILES

CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)Cl)O

InChI

InChI=1S/C20H15ClN2O4/c1-2-20(26)13-7-15-17-11(16(21)10-5-3-4-6-14(10)22-17)8-23(15)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3

InChIKey

KUAKYFCHUDSMNU-UHFFFAOYSA-N

Compound name

10-chloro-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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]+	383.07930	186.8
[M+Na]+	405.06124	200.2
[M-H]-	381.06474	191.6
[M+NH4]+	400.10584	203.1
[M+K]+	421.03518	193.7
[M+H-H2O]+	365.06928	178.4
[M+HCOO]-	427.07022	195.4
[M+CH3COO]-	441.08587	197.4
[M+Na-2H]-	403.04669	191.5
[M]+	382.07147	192.6
[M]-	382.07257	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.07930

186.8

[M+Na]+

405.06124

200.2

[M-H]-

381.06474

191.6

[M+NH4]+

400.10584

203.1

[M+K]+

421.03518

193.7

[M+H-H2O]+

365.06928

178.4

[M+HCOO]-

427.07022

195.4

[M+CH3COO]-

441.08587

197.4

[M+Na-2H]-

403.04669

191.5

[M]+

382.07147

192.6

[M]-

382.07257

192.6

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

7-chlorocamptothecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe