PubChemLite - Camptothecin glutamate hcl (C25H23N3O7)

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](CCC(=O)O)N

InChI

InChI=1S/C25H23N3O7/c1-2-25(35-23(32)17(26)7-8-20(29)30)16-10-19-21-14(9-13-5-3-4-6-18(13)27-21)11-28(19)22(31)15(16)12-34-24(25)33/h3-6,9-10,17H,2,7-8,11-12,26H2,1H3,(H,29,30)/t17-,25-/m0/s1

InChIKey

UISWBKFSNGHIFL-GKVSMKOHSA-N

Compound name

(4S)-4-amino-5-[[(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]oxy]-5-oxopentanoic acid

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]+	478.16088	209.3
[M+Na]+	500.14282	216.0
[M-H]-	476.14632	212.4
[M+NH4]+	495.18742	218.8
[M+K]+	516.11676	213.3
[M+H-H2O]+	460.15086	200.3
[M+HCOO]-	522.15180	218.5
[M+CH3COO]-	536.16745	240.5
[M+Na-2H]-	498.12827	210.9
[M]+	477.15305	213.6
[M]-	477.15415	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16088

209.3

[M+Na]+

500.14282

216.0

[M-H]-

476.14632

212.4

[M+NH4]+

495.18742

218.8

[M+K]+

516.11676

213.3

[M+H-H2O]+

460.15086

200.3

[M+HCOO]-

522.15180

218.5

[M+CH3COO]-

536.16745

240.5

[M+Na-2H]-

498.12827

210.9

[M]+

477.15305

213.6

[M]-

477.15415

213.6

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

Camptothecin glutamate hcl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe