PubChemLite - Ag2034 (C18H21N5O6S2)

Structural Information

Molecular Formula

SMILES

C1[C@@H](SC2=C(N1)N=C(NC2=O)N)CCC3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9-,10-/m0/s1

InChIKey

HHKAOUMVRGSKLS-UWVGGRQHSA-N

Compound name

(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic 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]+	468.10060	196.4
[M+Na]+	490.08254	199.7
[M+NH4]+	485.12714	197.6
[M+K]+	506.05648	198.1
[M-H]-	466.08604	193.8
[M+Na-2H]-	488.06799	195.3
[M]+	467.09277	196.0
[M]-	467.09387	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.10060

196.4

[M+Na]+

490.08254

199.7

[M+NH4]+

485.12714

197.6

[M+K]+

506.05648

198.1

[M-H]-

466.08604

193.8

[M+Na-2H]-

488.06799

195.3

[M]+

467.09277

196.0

[M]-

467.09387

196.0

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

Ag2034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe