PubChemLite - Atiratecan (C31H34N6O6)

Structural Information

Molecular Formula

SMILES

CCCCCN1C=NC2=CC=CC3=C2C1=C4CN5C(=CC6=C(C5=O)COC(=O)[C@@]6(CC)OC(=O)CN(C)C(=O)CN)C4=N3

InChI

InChI=1S/C31H34N6O6/c1-4-6-7-11-36-17-33-21-9-8-10-22-26(21)28(36)18-14-37-23(27(18)34-22)12-20-19(29(37)40)16-42-30(41)31(20,5-2)43-25(39)15-35(3)24(38)13-32/h8-10,12,17H,4-7,11,13-16,32H2,1-3H3/t31-/m0/s1

InChIKey

CWJSAEZZZABNRI-HKBQPEDESA-N

Compound name

[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] 2-[(2-aminoacetyl)-methylamino]acetate

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]+	587.26125	240.7
[M+Na]+	609.24319	245.6
[M-H]-	585.24669	242.9
[M+NH4]+	604.28779	244.8
[M+K]+	625.21713	242.5
[M+H-H2O]+	569.25123	227.9
[M+HCOO]-	631.25217	246.5
[M+CH3COO]-	645.26782	244.2
[M+Na-2H]-	607.22864	241.0
[M]+	586.25342	248.1
[M]-	586.25452	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.26125

240.7

[M+Na]+

609.24319

245.6

[M-H]-

585.24669

242.9

[M+NH4]+

604.28779

244.8

[M+K]+

625.21713

242.5

[M+H-H2O]+

569.25123

227.9

[M+HCOO]-

631.25217

246.5

[M+CH3COO]-

645.26782

244.2

[M+Na-2H]-

607.22864

241.0

[M]+

586.25342

248.1

[M]-

586.25452

248.1

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

Atiratecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe