PubChemLite - Simmitecan free base (C34H38N4O6)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CC=C)OC(=O)N6CCC(CC6)N7CCCCC7)N=C4C3=C2)O

InChI

InChI=1S/C34H38N4O6/c1-3-8-23-24-17-21-19-38-28(18-26-25(31(38)39)20-43-32(40)34(26,42)4-2)30(21)35-27(24)9-10-29(23)44-33(41)37-15-11-22(12-16-37)36-13-6-5-7-14-36/h3,9-10,17-18,22,42H,1,4-8,11-16,19-20H2,2H3/t34-/m0/s1

InChIKey

XPVBLGRILRVSLF-UMSFTDKQSA-N

Compound name

[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-8-prop-2-enyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

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]+	599.28638	246.4
[M+Na]+	621.26832	249.4
[M-H]-	597.27182	250.9
[M+NH4]+	616.31292	247.5
[M+K]+	637.24226	243.2
[M+H-H2O]+	581.27636	231.2
[M+HCOO]-	643.27730	244.5
[M+CH3COO]-	657.29295	247.8
[M+Na-2H]-	619.25377	240.1
[M]+	598.27855	242.3
[M]-	598.27965	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.28638

246.4

[M+Na]+

621.26832

249.4

[M-H]-

597.27182

250.9

[M+NH4]+

616.31292

247.5

[M+K]+

637.24226

243.2

[M+H-H2O]+

581.27636

231.2

[M+HCOO]-

643.27730

244.5

[M+CH3COO]-

657.29295

247.8

[M+Na-2H]-

619.25377

240.1

[M]+

598.27855

242.3

[M]-

598.27965

242.3

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

Simmitecan free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe