PubChemLite - Ly-2979165 (C13H17N5O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@]1(C[C@H]([C@@H]2[C@H]1[C@H]2C(=O)O)SC3=NC=NN3)C(=O)O)N

InChI

InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m0/s1

InChIKey

BBGHHIUQOKQCBW-LDZWZCGGSA-N

Compound name

(1R,2S,4R,5R,6R)-2-[[(2S)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic 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]+	356.10231	172.5
[M+Na]+	378.08425	179.3
[M-H]-	354.08775	173.1
[M+NH4]+	373.12885	180.7
[M+K]+	394.05819	174.2
[M+H-H2O]+	338.09229	169.0
[M+HCOO]-	400.09323	181.4
[M+CH3COO]-	414.10888	211.3
[M+Na-2H]-	376.06970	170.2
[M]+	355.09448	175.1
[M]-	355.09558	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.10231

172.5

[M+Na]+

378.08425

179.3

[M-H]-

354.08775

173.1

[M+NH4]+

373.12885

180.7

[M+K]+

394.05819

174.2

[M+H-H2O]+

338.09229

169.0

[M+HCOO]-

400.09323

181.4

[M+CH3COO]-

414.10888

211.3

[M+Na-2H]-

376.06970

170.2

[M]+

355.09448

175.1

[M]-

355.09558

175.1

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

Ly-2979165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe