CID 9839580

Psicosyllysine(1+)

Structural Information

Molecular Formula
C12H24N2O7
SMILES
C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1
InChIKey
BFSYFTQDGRDJNV-AYHFEMFVSA-N
Compound name
(2S)-2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

118
References

716
Patents

308.15836 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.165636 172.1
[M+Na]+ 331.147578 171.4
[M-H]- 307.151084 163.7
[M+NH4]+ 326.192183 181.3
[M+K]+ 347.121518 171.4
[M+H-H2O]+ 291.155620 165.3
[M+HCOO]- 353.156561 183.7
[M+CH3COO]- 367.172211 202.3
[M+Na-2H]- 329.133026 165.7
[M]+ 308.15781142 168.1
[M]- 308.15890858 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe