Irinotecan (C33H38N4O6)

Structural Information

Molecular Formula

SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7

InChI

InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

InChIKey

UWKQSNNFCGGAFS-XIFFEERXSA-N

Compound name

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

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]+	587.28638	243.3
[M+Na]+	609.26832	246.5
[M-H]-	585.27182	248.1
[M+NH4]+	604.31292	245.0
[M+K]+	625.24226	241.1
[M+H-H2O]+	569.27636	228.2
[M+HCOO]-	631.27730	241.6
[M+CH3COO]-	645.29295	245.1
[M+Na-2H]-	607.25377	237.4
[M]+	586.27855	239.6
[M]-	586.27965	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.28638

243.3

[M+Na]+

609.26832

246.5

[M-H]-

585.27182

248.1

[M+NH4]+

604.31292

245.0

[M+K]+

625.24226

241.1

[M+H-H2O]+

569.27636

228.2

[M+HCOO]-

631.27730

241.6

[M+CH3COO]-

645.29295

245.1

[M+Na-2H]-

607.25377

237.4

[M]+

586.27855

239.6

[M]-

586.27965

239.6

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

Irinotecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe