9-aminocamptothecin (C20H17N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1

InChIKey

FUXVKZWTXQUGMW-FQEVSTJZSA-N

Compound name

(19S)-8-amino-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]+	364.129196	184.0
[M+Na]+	386.111138	195.8
[M-H]-	362.114644	188.5
[M+NH4]+	381.155743	199.5
[M+K]+	402.085078	190.3
[M+H-H2O]+	346.119180	175.1
[M+HCOO]-	408.120121	197.5
[M+CH3COO]-	422.135771	194.3
[M+Na-2H]-	384.096586	189.2
[M]+	363.12137142	186.2
[M]-	363.12246858	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.129196

184.0

[M+Na]+

386.111138

195.8

[M-H]-

362.114644

188.5

[M+NH4]+

381.155743

199.5

[M+K]+

402.085078

190.3

[M+H-H2O]+

346.119180

175.1

[M+HCOO]-

408.120121

197.5

[M+CH3COO]-

422.135771

194.3

[M+Na-2H]-

384.096586

189.2

[M]+

363.12137142

186.2

[M]-

363.12246858

186.2

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

9-aminocamptothecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe