CID 91819954

[5-(aminomethyl)furan-3-yl]methyl diphosphate

Structural Information

Molecular Formula
C6H11NO8P2
SMILES
C1=C(OC=C1COP(=O)(O)OP(=O)(O)O)CN
InChI
InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)
InChIKey
CWYTWLWLMJSIBB-UHFFFAOYSA-N
Compound name
[5-(aminomethyl)furan-3-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

286.996 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.00328 158.8
[M+Na]+ 309.98522 164.1
[M-H]- 285.98872 156.3
[M+NH4]+ 305.02982 172.5
[M+K]+ 325.95916 165.5
[M+H-H2O]+ 269.99326 149.0
[M+HCOO]- 331.99420 188.3
[M+CH3COO]- 346.00985 191.6
[M+Na-2H]- 307.97067 161.9
[M]+ 286.99545 162.4
[M]- 286.99655 162.4
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

No patent data available for this compound.