PubChemLite - Cmx-2043 (C16H26N2O6S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCC[C@@H]1CCSS1

InChI

InChI=1S/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11+,12-/m0/s1

InChIKey

MQXRTCVZPIHBLD-TUAOUCFPSA-N

Compound name

(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-5-oxopentanoic 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]+	407.13051	195.3
[M+Na]+	429.11245	192.7
[M-H]-	405.11595	192.8
[M+NH4]+	424.15705	204.6
[M+K]+	445.08639	189.8
[M+H-H2O]+	389.12049	188.1
[M+HCOO]-	451.12143	198.7
[M+CH3COO]-	465.13708	219.3
[M+Na-2H]-	427.09790	187.6
[M]+	406.12268	195.2
[M]-	406.12378	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.13051

195.3

[M+Na]+

429.11245

192.7

[M-H]-

405.11595

192.8

[M+NH4]+

424.15705

204.6

[M+K]+

445.08639

189.8

[M+H-H2O]+

389.12049

188.1

[M+HCOO]-

451.12143

198.7

[M+CH3COO]-

465.13708

219.3

[M+Na-2H]-

427.09790

187.6

[M]+

406.12268

195.2

[M]-

406.12378

195.2

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

Cmx-2043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe