CID 64537

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

Structural Information

Molecular Formula
C15H29N2O3PS
SMILES
C1C2CC3CC1CC(C2)(C3)NCCNCCCSP(=O)(O)O
InChI
InChI=1S/C15H29N2O3PS/c18-21(19,20)22-5-1-2-16-3-4-17-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14,16-17H,1-11H2,(H2,18,19,20)
InChIKey
AXLWMCMVCQXBIE-UHFFFAOYSA-N
Compound name
3-[2-(1-adamantylamino)ethylamino]propylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.16367 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.17095 176.4
[M+Na]+ 371.15289 174.1
[M-H]- 347.15639 165.5
[M+NH4]+ 366.19749 195.1
[M+K]+ 387.12683 171.6
[M+H-H2O]+ 331.16093 169.7
[M+HCOO]- 393.16187 181.1
[M+CH3COO]- 407.17752 217.7
[M+Na-2H]- 369.13834 185.2
[M]+ 348.16312 179.3
[M]- 348.16422 179.3
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.