CID 64535

1-propanethiol, 3-((2-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylmethyl)amino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:5)

Structural Information

Molecular Formula
C16H31N2O3PS
SMILES
C1C2CC3CC1CC(C2)(C3)CNCCNCCCSP(=O)(O)O
InChI
InChI=1S/C16H31N2O3PS/c19-22(20,21)23-5-1-2-17-3-4-18-12-16-9-13-6-14(10-16)8-15(7-13)11-16/h13-15,17-18H,1-12H2,(H2,19,20,21)
InChIKey
SHNRDQDIDSIJNM-UHFFFAOYSA-N
Compound name
3-[2-(1-adamantylmethylamino)ethylamino]propylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1793 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18658 180.6
[M+Na]+ 385.16852 177.8
[M-H]- 361.17202 169.5
[M+NH4]+ 380.21312 198.7
[M+K]+ 401.14246 175.1
[M+H-H2O]+ 345.17656 173.8
[M+HCOO]- 407.17750 184.9
[M+CH3COO]- 421.19315 220.5
[M+Na-2H]- 383.15397 188.9
[M]+ 362.17875 183.7
[M]- 362.17985 183.7
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.