Exatecan (C24H22FN3O4)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O

InChI

InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1

InChIKey

ZVYVPGLRVWUPMP-FYSMJZIKSA-N

Compound name

(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-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]+	436.166696	205.4
[M+Na]+	458.148638	216.5
[M-H]-	434.152144	208.2
[M+NH4]+	453.193243	219.1
[M+K]+	474.122578	210.0
[M+H-H2O]+	418.156680	194.5
[M+HCOO]-	480.157621	212.5
[M+CH3COO]-	494.173271	213.1
[M+Na-2H]-	456.134086	206.5
[M]+	435.15887142	206.5
[M]-	435.15996858	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.166696

205.4

[M+Na]+

458.148638

216.5

[M-H]-

434.152144

208.2

[M+NH4]+

453.193243

219.1

[M+K]+

474.122578

210.0

[M+H-H2O]+

418.156680

194.5

[M+HCOO]-

480.157621

212.5

[M+CH3COO]-

494.173271

213.1

[M+Na-2H]-

456.134086

206.5

[M]+

435.15887142

206.5

[M]-

435.15996858

206.5

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

Exatecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe