PubChemLite - Rubitecan (C20H15N3O6)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5[N+](=O)[O-])N=C4C3=C2)O

InChI

InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1

InChIKey

VHXNKPBCCMUMSW-FQEVSTJZSA-N

Compound name

(19S)-19-ethyl-19-hydroxy-8-nitro-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]+	394.10338	186.5
[M+Na]+	416.08532	195.6
[M-H]-	392.08882	191.1
[M+NH4]+	411.12992	199.6
[M+K]+	432.05926	187.4
[M+H-H2O]+	376.09336	181.6
[M+HCOO]-	438.09430	200.0
[M+CH3COO]-	452.10995	216.0
[M+Na-2H]-	414.07077	195.0
[M]+	393.09555	188.4
[M]-	393.09665	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.10338

186.5

[M+Na]+

416.08532

195.6

[M-H]-

392.08882

191.1

[M+NH4]+

411.12992

199.6

[M+K]+

432.05926

187.4

[M+H-H2O]+

376.09336

181.6

[M+HCOO]-

438.09430

200.0

[M+CH3COO]-

452.10995

216.0

[M+Na-2H]-

414.07077

195.0

[M]+

393.09555

188.4

[M]-

393.09665

188.4

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

Rubitecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe