PubChemLite - Lurtotecan (C28H30N4O6)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCCO6)CN7CCN(CC7)C)O

InChI

InChI=1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/t28-/m0/s1

InChIKey

RVFGKBWWUQOIOU-NDEPHWFRSA-N

Compound name

(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-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]+	519.22383	226.3
[M+Na]+	541.20577	233.6
[M-H]-	517.20927	231.3
[M+NH4]+	536.25037	229.8
[M+K]+	557.17971	230.0
[M+H-H2O]+	501.21381	212.0
[M+HCOO]-	563.21475	225.1
[M+CH3COO]-	577.23040	230.6
[M+Na-2H]-	539.19122	224.3
[M]+	518.21600	226.4
[M]-	518.21710	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.22383

226.3

[M+Na]+

541.20577

233.6

[M-H]-

517.20927

231.3

[M+NH4]+

536.25037

229.8

[M+K]+

557.17971

230.0

[M+H-H2O]+

501.21381

212.0

[M+HCOO]-

563.21475

225.1

[M+CH3COO]-

577.23040

230.6

[M+Na-2H]-

539.19122

224.3

[M]+

518.21600

226.4

[M]-

518.21710

226.4

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

Lurtotecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe