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]+ 193.10053 143.3
[M+Na]+ 215.08247 147.3
[M-H]- 191.08597 141.2
[M+NH4]+ 210.12707 161.4
[M+K]+ 231.05641 145.3
[M+H-H2O]+ 175.09051 137.1
[M+HCOO]- 237.09145 159.5
[M+CH3COO]- 251.10710 185.4
[M+Na-2H]- 213.06792 143.1
[M]+ 192.09270 143.1
[M]- 192.09380 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.