PubChemLite - 115888-13-6 (C12H22N4O6S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)N)C(=O)O)N

InChI

InChI=1S/C12H22N4O6S2/c1-5(13)9(17)15-7(11(19)20)3-23-24-4-8(12(21)22)16-10(18)6(2)14/h5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t5-,6-,7-,8-/m0/s1

InChIKey

OEQVHDKNSGDYCV-XAMCCFCMSA-N

Compound name

(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic 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]+	383.10536	183.9
[M+Na]+	405.08730	180.7
[M-H]-	381.09080	177.4
[M+NH4]+	400.13190	190.8
[M+K]+	421.06124	178.9
[M+H-H2O]+	365.09534	175.2
[M+HCOO]-	427.09628	187.0
[M+CH3COO]-	441.11193	223.5
[M+Na-2H]-	403.07275	175.9
[M]+	382.09753	181.0
[M]-	382.09863	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.10536

183.9

[M+Na]+

405.08730

180.7

[M-H]-

381.09080

177.4

[M+NH4]+

400.13190

190.8

[M+K]+

421.06124

178.9

[M+H-H2O]+

365.09534

175.2

[M+HCOO]-

427.09628

187.0

[M+CH3COO]-

441.11193

223.5

[M+Na-2H]-

403.07275

175.9

[M]+

382.09753

181.0

[M]-

382.09863

181.0

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

115888-13-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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