Elomotecan (C29H32ClN3O4)

Structural Information

Molecular Formula

SMILES

CC[C@]1(CC(=O)OCC2=C1C=C3C4=NC5=C(C=C(C(=C5)Cl)C)C(=C4CN3C2=O)CN6CCC(CC6)C)O

InChI

InChI=1S/C29H32ClN3O4/c1-4-29(36)12-26(34)37-15-21-22(29)10-25-27-20(14-33(25)28(21)35)19(13-32-7-5-16(2)6-8-32)18-9-17(3)23(30)11-24(18)31-27/h9-11,16,36H,4-8,12-15H2,1-3H3/t29-/m1/s1

InChIKey

KAQREZSTQZWNAG-GDLZYMKVSA-N

Compound name

(20R)-6-chloro-20-ethyl-20-hydroxy-7-methyl-10-[(4-methylpiperidin-1-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-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]+	522.21538	231.1
[M+Na]+	544.19732	241.6
[M-H]-	520.20082	237.7
[M+NH4]+	539.24192	239.9
[M+K]+	560.17126	237.1
[M+H-H2O]+	504.20536	219.8
[M+HCOO]-	566.20630	232.7
[M+CH3COO]-	580.22195	237.0
[M+Na-2H]-	542.18277	227.6
[M]+	521.20755	231.4
[M]-	521.20865	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.21538

231.1

[M+Na]+

544.19732

241.6

[M-H]-

520.20082

237.7

[M+NH4]+

539.24192

239.9

[M+K]+

560.17126

237.1

[M+H-H2O]+

504.20536

219.8

[M+HCOO]-

566.20630

232.7

[M+CH3COO]-

580.22195

237.0

[M+Na-2H]-

542.18277

227.6

[M]+

521.20755

231.4

[M]-

521.20865

231.4

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

Elomotecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe