PubChemLite - Schembl13647298 (C26H27ClN4O8S)

Structural Information

Molecular Formula

SMILES

CC(OC(=O)C1=C(C(=O)NC(=N1)C2=C(C=CS2)NC(=O)NCC3=CC=CC=C3Cl)O)OC(=O)OC4CCCCC4

InChI

InChI=1S/C26H27ClN4O8S/c1-14(38-26(36)39-16-8-3-2-4-9-16)37-24(34)19-20(32)23(33)31-22(30-19)21-18(11-12-40-21)29-25(35)28-13-15-7-5-6-10-17(15)27/h5-7,10-12,14,16,32H,2-4,8-9,13H2,1H3,(H2,28,29,35)(H,30,31,33)

InChIKey

DAXDZBFXAUAHAH-UHFFFAOYSA-N

Compound name

1-cyclohexyloxycarbonyloxyethyl 2-[3-[(2-chlorophenyl)methylcarbamoylamino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-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]+	591.13112	226.4
[M+Na]+	613.11306	227.2
[M-H]-	589.11656	233.7
[M+NH4]+	608.15766	226.8
[M+K]+	629.08700	223.9
[M+H-H2O]+	573.12110	217.3
[M+HCOO]-	635.12204	231.4
[M+CH3COO]-	649.13769	250.1
[M+Na-2H]-	611.09851	222.0
[M]+	590.12329	229.9
[M]-	590.12439	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.13112

226.4

[M+Na]+

613.11306

227.2

[M-H]-

589.11656

233.7

[M+NH4]+

608.15766

226.8

[M+K]+

629.08700

223.9

[M+H-H2O]+

573.12110

217.3

[M+HCOO]-

635.12204

231.4

[M+CH3COO]-

649.13769

250.1

[M+Na-2H]-

611.09851

222.0

[M]+

590.12329

229.9

[M]-

590.12439

229.9

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

Schembl13647298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe