CID 3041118

N(sup 5)-(2-mercaptoethyl)ornithine dihydrochloride hydrate

Structural Information

Molecular Formula
C7H16N2O2S
SMILES
C(C[C@@H](C(=O)O)N)CNCCS
InChI
InChI=1S/C7H16N2O2S/c8-6(7(10)11)2-1-3-9-4-5-12/h6,9,12H,1-5,8H2,(H,10,11)/t6-/m0/s1
InChIKey
VVWAUZFJOFPEOM-LURJTMIESA-N
Compound name
(2S)-2-amino-5-(2-sulfanylethylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.09325 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.100526 143.3
[M+Na]+ 215.082468 147.3
[M-H]- 191.085974 141.2
[M+NH4]+ 210.127073 161.4
[M+K]+ 231.056408 145.3
[M+H-H2O]+ 175.090510 137.1
[M+HCOO]- 237.091451 159.5
[M+CH3COO]- 251.107101 185.4
[M+Na-2H]- 213.067916 143.1
[M]+ 192.09270142 143.1
[M]- 192.09379858 143.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.