PubChemLite - Camptothecin-20(s)-o-propionate (C23H20N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20N2O5/c1-3-19(26)30-23(4-2)16-10-18-20-14(9-13-7-5-6-8-17(13)24-20)11-25(18)21(27)15(16)12-29-22(23)28/h5-10H,3-4,11-12H2,1-2H3/t23-/m0/s1

InChIKey

YCNIQYLWIPCLNY-QHCPKHFHSA-N

Compound name

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] propanoate

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]+	405.14448	195.0
[M+Na]+	427.12642	205.4
[M-H]-	403.12992	200.4
[M+NH4]+	422.17102	209.4
[M+K]+	443.10036	201.0
[M+H-H2O]+	387.13446	185.2
[M+HCOO]-	449.13540	207.8
[M+CH3COO]-	463.15105	204.7
[M+Na-2H]-	425.11187	198.8
[M]+	404.13665	200.7
[M]-	404.13775	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.14448

195.0

[M+Na]+

427.12642

205.4

[M-H]-

403.12992

200.4

[M+NH4]+

422.17102

209.4

[M+K]+

443.10036

201.0

[M+H-H2O]+

387.13446

185.2

[M+HCOO]-

449.13540

207.8

[M+CH3COO]-

463.15105

204.7

[M+Na-2H]-

425.11187

198.8

[M]+

404.13665

200.7

[M]-

404.13775

200.7

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

Camptothecin-20(s)-o-propionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe