PubChemLite - Bicisate (C12H24N2O4S2)

Structural Information

Molecular Formula

C₁₂H₂₄N₂O₄S₂

SMILES

CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC

InChI

InChI=1S/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m0/s1

InChIKey

RZQNBTMGBODDSK-UWVGGRQHSA-N

Compound name

ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate

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]+	325.12502	175.2
[M+Na]+	347.10696	176.3
[M-H]-	323.11046	173.3
[M+NH4]+	342.15156	188.4
[M+K]+	363.08090	173.9
[M+H-H2O]+	307.11500	167.2
[M+HCOO]-	369.11594	184.2
[M+CH3COO]-	383.13159	211.3
[M+Na-2H]-	345.09241	171.2
[M]+	324.11719	180.9
[M]-	324.11829	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.12502

175.2

[M+Na]+

347.10696

176.3

[M-H]-

323.11046

173.3

[M+NH4]+

342.15156

188.4

[M+K]+

363.08090

173.9

[M+H-H2O]+

307.11500

167.2

[M+HCOO]-

369.11594

184.2

[M+CH3COO]-

383.13159

211.3

[M+Na-2H]-

345.09241

171.2

[M]+

324.11719

180.9

[M]-

324.11829

180.9

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

Bicisate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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