Camptothecin (C20H16N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O

InChI

InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

InChIKey

VSJKWCGYPAHWDS-FQEVSTJZSA-N

Compound name

(19S)-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]+	349.118276	179.9
[M+Na]+	371.100218	191.7
[M-H]-	347.103724	184.6
[M+NH4]+	366.144823	196.3
[M+K]+	387.074158	186.2
[M+H-H2O]+	331.108260	170.7
[M+HCOO]-	393.109201	193.0
[M+CH3COO]-	407.124851	190.6
[M+Na-2H]-	369.085666	185.7
[M]+	348.11045142	183.0
[M]-	348.11154858	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.118276

179.9

[M+Na]+

371.100218

191.7

[M-H]-

347.103724

184.6

[M+NH4]+

366.144823

196.3

[M+K]+

387.074158

186.2

[M+H-H2O]+

331.108260

170.7

[M+HCOO]-

393.109201

193.0

[M+CH3COO]-

407.124851

190.6

[M+Na-2H]-

369.085666

185.7

[M]+

348.11045142

183.0

[M]-

348.11154858

183.0

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

Camptothecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe