PubChemLite - Camptothecin lysinate hcl (C26H28N4O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C26H28N4O5/c1-2-26(35-24(32)19(28)8-5-6-10-27)18-12-21-22-16(11-15-7-3-4-9-20(15)29-22)13-30(21)23(31)17(18)14-34-25(26)33/h3-4,7,9,11-12,19H,2,5-6,8,10,13-14,27-28H2,1H3/t19-,26-/m0/s1

InChIKey

SFGGBQIDQABUSH-SIBVEZHUSA-N

Compound name

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2,6-diaminohexanoate

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]+	477.21324	213.6
[M+Na]+	499.19518	220.2
[M-H]-	475.19868	217.2
[M+NH4]+	494.23978	223.7
[M+K]+	515.16912	216.1
[M+H-H2O]+	459.20322	203.6
[M+HCOO]-	521.20416	225.0
[M+CH3COO]-	535.21981	220.3
[M+Na-2H]-	497.18063	215.2
[M]+	476.20541	216.8
[M]-	476.20651	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.21324

213.6

[M+Na]+

499.19518

220.2

[M-H]-

475.19868

217.2

[M+NH4]+

494.23978

223.7

[M+K]+

515.16912

216.1

[M+H-H2O]+

459.20322

203.6

[M+HCOO]-

521.20416

225.0

[M+CH3COO]-

535.21981

220.3

[M+Na-2H]-

497.18063

215.2

[M]+

476.20541

216.8

[M]-

476.20651

216.8

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

Camptothecin lysinate hcl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe