Belotecan (C25H27N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3/t25-/m0/s1

InChIKey

LNHWXBUNXOXMRL-VWLOTQADSA-N

Compound name

(19S)-19-ethyl-19-hydroxy-10-[2-(propan-2-ylamino)ethyl]-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]+	434.20744	205.6
[M+Na]+	456.18938	214.4
[M-H]-	432.19288	209.4
[M+NH4]+	451.23398	218.1
[M+K]+	472.16332	209.0
[M+H-H2O]+	416.19742	195.9
[M+HCOO]-	478.19836	216.7
[M+CH3COO]-	492.21401	213.6
[M+Na-2H]-	454.17483	208.0
[M]+	433.19961	209.4
[M]-	433.20071	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.20744

205.6

[M+Na]+

456.18938

214.4

[M-H]-

432.19288

209.4

[M+NH4]+

451.23398

218.1

[M+K]+

472.16332

209.0

[M+H-H2O]+

416.19742

195.9

[M+HCOO]-

478.19836

216.7

[M+CH3COO]-

492.21401

213.6

[M+Na-2H]-

454.17483

208.0

[M]+

433.19961

209.4

[M]-

433.20071

209.4

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

Belotecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe