PubChemLite - Namitecan (C23H22N4O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N/OCCN)O

InChI

InChI=1S/C23H22N4O5/c1-2-23(30)17-9-19-20-15(11-27(19)21(28)16(17)12-31-22(23)29)14(10-25-32-8-7-24)13-5-3-4-6-18(13)26-20/h3-6,9-10,30H,2,7-8,11-12,24H2,1H3/b25-10+/t23-/m0/s1

InChIKey

IBTISPLPBBHVSU-UVOOVGFISA-N

Compound name

(19S)-10-[(E)-2-aminoethoxyiminomethyl]-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]+	435.16631	200.2
[M+Na]+	457.14825	210.0
[M-H]-	433.15175	205.2
[M+NH4]+	452.19285	212.8
[M+K]+	473.12219	205.2
[M+H-H2O]+	417.15629	190.2
[M+HCOO]-	479.15723	215.3
[M+CH3COO]-	493.17288	209.1
[M+Na-2H]-	455.13370	205.6
[M]+	434.15848	205.0
[M]-	434.15958	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.16631

200.2

[M+Na]+

457.14825

210.0

[M-H]-

433.15175

205.2

[M+NH4]+

452.19285

212.8

[M+K]+

473.12219

205.2

[M+H-H2O]+

417.15629

190.2

[M+HCOO]-

479.15723

215.3

[M+CH3COO]-

493.17288

209.1

[M+Na-2H]-

455.13370

205.6

[M]+

434.15848

205.0

[M]-

434.15958

205.0

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

Namitecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe