PubChemLite - Nsc691615 (C16H19FN4O9S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NC2=C(NC(=O)NC2=O)NCC(C(C(CO)O)O)O)S(=O)(=O)F

InChI

InChI=1S/C16H19FN4O9S/c17-31(29,30)8-3-1-7(2-4-8)14(26)19-11-13(20-16(28)21-15(11)27)18-5-9(23)12(25)10(24)6-22/h1-4,9-10,12,22-25H,5-6H2,(H,19,26)(H3,18,20,21,27,28)

InChIKey

HGVTWAVCJVRBFK-UHFFFAOYSA-N

Compound name

4-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]carbamoyl]benzenesulfonyl fluoride

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]+	463.09294	193.2
[M+Na]+	485.07488	195.3
[M-H]-	461.07838	188.0
[M+NH4]+	480.11948	193.3
[M+K]+	501.04882	191.4
[M+H-H2O]+	445.08292	184.2
[M+HCOO]-	507.08386	197.9
[M+CH3COO]-	521.09951	223.8
[M+Na-2H]-	483.06033	192.5
[M]+	462.08511	190.3
[M]-	462.08621	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.09294

193.2

[M+Na]+

485.07488

195.3

[M-H]-

461.07838

188.0

[M+NH4]+

480.11948

193.3

[M+K]+

501.04882

191.4

[M+H-H2O]+

445.08292

184.2

[M+HCOO]-

507.08386

197.9

[M+CH3COO]-

521.09951

223.8

[M+Na-2H]-

483.06033

192.5

[M]+

462.08511

190.3

[M]-

462.08621

190.3

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

Nsc691615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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