PubChemLite - 8,9-dimethoxycamptothecin (C22H20N2O6)

Structural Information

Molecular Formula

SMILES

CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=C(C(=CC5=C4)OC)OC)O

InChI

InChI=1S/C22H20N2O6/c1-4-22(27)14-7-16-19-12(9-24(16)20(25)13(14)10-30-21(22)26)5-11-6-17(28-2)18(29-3)8-15(11)23-19/h5-8,27H,4,9-10H2,1-3H3

InChIKey

IYAQFMAQDYIFSH-UHFFFAOYSA-N

Compound name

19-ethyl-19-hydroxy-6,7-dimethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(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]+	409.13942	195.1
[M+Na]+	431.12136	206.8
[M-H]-	407.12486	200.0
[M+NH4]+	426.16596	209.2
[M+K]+	447.09530	202.9
[M+H-H2O]+	391.12940	185.9
[M+HCOO]-	453.13034	207.5
[M+CH3COO]-	467.14599	205.1
[M+Na-2H]-	429.10681	199.1
[M]+	408.13159	202.5
[M]-	408.13269	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.13942

195.1

[M+Na]+

431.12136

206.8

[M-H]-

407.12486

200.0

[M+NH4]+

426.16596

209.2

[M+K]+

447.09530

202.9

[M+H-H2O]+

391.12940

185.9

[M+HCOO]-

453.13034

207.5

[M+CH3COO]-

467.14599

205.1

[M+Na-2H]-

429.10681

199.1

[M]+

408.13159

202.5

[M]-

408.13269

202.5

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

8,9-dimethoxycamptothecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe