CID 53251240

S-(1-hydroxyhexan-3-yl)-l-cysteine

Structural Information

Molecular Formula
C9H19NO3S
SMILES
CCCC(CCO)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C9H19NO3S/c1-2-3-7(4-5-11)14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7?,8-/m0/s1
InChIKey
GTJBXOQYHBJVCS-MQWKRIRWSA-N
Compound name
(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

221.10857 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11585 152.6
[M+Na]+ 244.09779 155.9
[M-H]- 220.10129 148.8
[M+NH4]+ 239.14239 169.0
[M+K]+ 260.07173 153.6
[M+H-H2O]+ 204.10583 146.8
[M+HCOO]- 266.10677 164.9
[M+CH3COO]- 280.12242 186.8
[M+Na-2H]- 242.08324 149.5
[M]+ 221.10802 153.0
[M]- 221.10912 153.0
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.