PubChemLite - 9-methoxycamptothecin (C21H18N2O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)O

InChI

InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1

InChIKey

XVMZDZFTCKLZTF-NRFANRHFSA-N

Compound name

(19S)-19-ethyl-19-hydroxy-8-methoxy-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]+	379.12886	187.6
[M+Na]+	401.11080	199.4
[M-H]-	377.11430	192.4
[M+NH4]+	396.15540	202.9
[M+K]+	417.08474	194.7
[M+H-H2O]+	361.11884	178.4
[M+HCOO]-	423.11978	200.4
[M+CH3COO]-	437.13543	197.9
[M+Na-2H]-	399.09625	192.5
[M]+	378.12103	192.8
[M]-	378.12213	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.12886

187.6

[M+Na]+

401.11080

199.4

[M-H]-

377.11430

192.4

[M+NH4]+

396.15540

202.9

[M+K]+

417.08474

194.7

[M+H-H2O]+

361.11884

178.4

[M+HCOO]-

423.11978

200.4

[M+CH3COO]-

437.13543

197.9

[M+Na-2H]-

399.09625

192.5

[M]+

378.12103

192.8

[M]-

378.12213

192.8

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

9-methoxycamptothecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe