9-hydroxycamptothecin (C20H16N2O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5O)N=C4C3=C2)O

InChI

InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1

InChIKey

LCZZWLIDINBPRC-FQEVSTJZSA-N

Compound name

(19S)-19-ethyl-8,19-dihydroxy-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]+	365.113206	183.2
[M+Na]+	387.095148	195.2
[M-H]-	363.098654	187.0
[M+NH4]+	382.139753	198.5
[M+K]+	403.069088	189.9
[M+H-H2O]+	347.103190	174.7
[M+HCOO]-	409.104131	194.9
[M+CH3COO]-	423.119781	193.4
[M+Na-2H]-	385.080596	188.4
[M]+	364.10538142	186.6
[M]-	364.10647858	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.113206

183.2

[M+Na]+

387.095148

195.2

[M-H]-

363.098654

187.0

[M+NH4]+

382.139753

198.5

[M+K]+

403.069088

189.9

[M+H-H2O]+

347.103190

174.7

[M+HCOO]-

409.104131

194.9

[M+CH3COO]-

423.119781

193.4

[M+Na-2H]-

385.080596

188.4

[M]+

364.10538142

186.6

[M]-

364.10647858

186.6

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

9-hydroxycamptothecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe