CID 131938

Ly 235959

Structural Information

Molecular Formula
C11H20NO5P
SMILES
C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CP(=O)(O)O)C(=O)O
InChI
InChI=1S/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)/t7-,8-,9+,10-/m0/s1
InChIKey
STIRHCNEGQQBOY-QEYWKRMJSA-N
Compound name
(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

76
References

353
Patents

277.1079 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11518 163.9
[M+Na]+ 300.09712 166.2
[M-H]- 276.10062 158.8
[M+NH4]+ 295.14172 176.8
[M+K]+ 316.07106 163.4
[M+H-H2O]+ 260.10516 156.1
[M+HCOO]- 322.10610 176.6
[M+CH3COO]- 336.12175 189.4
[M+Na-2H]- 298.08257 162.5
[M]+ 277.10735 155.9
[M]- 277.10845 155.9
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