PubChemLite - 2-[4-[[3-[[(2s)-2-aminopropanoyl]amino]phenyl]sulfonylcarbamoylamino]-3-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C19H18N6O8S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)NC1=CC(=CC=C1)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)N

InChI

InChI=1S/C19H18N6O8S2/c1-8(20)16(27)21-9-3-2-4-10(5-9)35(32,33)25-19(31)22-12-7-34-6-11(12)15-23-13(18(29)30)14(26)17(28)24-15/h2-8,26H,20H2,1H3,(H,21,27)(H,29,30)(H2,22,25,31)(H,23,24,28)/t8-/m0/s1

InChIKey

UNYIIXZRUJNJFI-QMMMGPOBSA-N

Compound name

2-[4-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic 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]+	523.07002	210.2
[M+Na]+	545.05196	212.2
[M-H]-	521.05546	212.9
[M+NH4]+	540.09656	211.1
[M+K]+	561.02590	207.7
[M+H-H2O]+	505.06000	202.2
[M+HCOO]-	567.06094	217.4
[M+CH3COO]-	581.07659	242.8
[M+Na-2H]-	543.03741	211.4
[M]+	522.06219	209.8
[M]-	522.06329	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.07002

210.2

[M+Na]+

545.05196

212.2

[M-H]-

521.05546

212.9

[M+NH4]+

540.09656

211.1

[M+K]+

561.02590

207.7

[M+H-H2O]+

505.06000

202.2

[M+HCOO]-

567.06094

217.4

[M+CH3COO]-

581.07659

242.8

[M+Na-2H]-

543.03741

211.4

[M]+

522.06219

209.8

[M]-

522.06329

209.8

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

2-[4-[[3-[[(2s)-2-aminopropanoyl]amino]phenyl]sulfonylcarbamoylamino]-3-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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