PubChemLite - S-(hercyn-2-yl)-l-cysteine s-oxide (C12H21N4O5S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)O)N)C(=O)O

InChI

InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/p+1/t8-,9-,22?/m0/s1

InChIKey

CSTNDZVKJNPMIG-PTZMPWRZSA-O

Compound name

[(1S)-2-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-1-carboxyethyl]-trimethylazanium

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]+	334.13054	169.1
[M+Na]+	356.11248	171.8
[M-H]-	332.11598	167.1
[M+NH4]+	351.15708	179.4
[M+K]+	372.08642	164.7
[M+H-H2O]+	316.12052	164.9
[M+HCOO]-	378.12146	178.5
[M+CH3COO]-	392.13711	199.9
[M+Na-2H]-	354.09793	168.8
[M]+	333.12271	167.1
[M]-	333.12381	167.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.13054

169.1

[M+Na]+

356.11248

171.8

[M-H]-

332.11598

167.1

[M+NH4]+

351.15708

179.4

[M+K]+

372.08642

164.7

[M+H-H2O]+

316.12052

164.9

[M+HCOO]-

378.12146

178.5

[M+CH3COO]-

392.13711

199.9

[M+Na-2H]-

354.09793

168.8

[M]+

333.12271

167.1

[M]-

333.12381

167.1

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

S-(hercyn-2-yl)-l-cysteine s-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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