PubChemLite - Einecs 233-852-9 (C16H28N2O8S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CSSCC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C16H28N2O8S2/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10?/m0/s1

InChIKey

MHDQAZHYHAOTKR-RGURZIINSA-N

Compound name

(2R)-3-[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]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]+	441.13600	198.6
[M+Na]+	463.11794	211.0
[M-H]-	439.12144	208.9
[M+NH4]+	458.16254	212.6
[M+K]+	479.09188	195.4
[M+H-H2O]+	423.12598	191.6
[M+HCOO]-	485.12692	204.0
[M+CH3COO]-	499.14257	225.1
[M+Na-2H]-	461.10339	195.3
[M]+	440.12817	206.4
[M]-	440.12927	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.13600

198.6

[M+Na]+

463.11794

211.0

[M-H]-

439.12144

208.9

[M+NH4]+

458.16254

212.6

[M+K]+

479.09188

195.4

[M+H-H2O]+

423.12598

191.6

[M+HCOO]-

485.12692

204.0

[M+CH3COO]-

499.14257

225.1

[M+Na-2H]-

461.10339

195.3

[M]+

440.12817

206.4

[M]-

440.12927

206.4

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

Einecs 233-852-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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