PubChemLite - Karenitecin (C25H28N2O4Si)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CC[Si](C)(C)C)O

InChI

InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1

InChIKey

POADTFBBIXOWFJ-VWLOTQADSA-N

Compound name

(19S)-19-ethyl-19-hydroxy-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-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]+	449.18910	209.0
[M+Na]+	471.17104	223.1
[M+NH4]+	466.21564	217.2
[M+K]+	487.14498	215.5
[M-H]-	447.17454	211.8
[M+Na-2H]-	469.15649	210.8
[M]+	448.18127	212.1
[M]-	448.18237	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.18910

209.0

[M+Na]+

471.17104

223.1

[M+NH4]+

466.21564

217.2

[M+K]+

487.14498

215.5

[M-H]-

447.17454

211.8

[M+Na-2H]-

469.15649

210.8

[M]+

448.18127

212.1

[M]-

448.18237

212.1

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

Karenitecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe