CID 3074234

Monosodium salt of n-(3-(3,4-dimethylphenyl)adamant-1-ylmethyl)acetamidinothiophosphoric acid

Structural Information

Molecular Formula
C21H31N2O3PS
SMILES
CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)CN=C(CSP(=O)(O)O)N)C
InChI
InChI=1S/C21H31N2O3PS/c1-14-3-4-18(5-15(14)2)21-9-16-6-17(10-21)8-20(7-16,12-21)13-23-19(22)11-28-27(24,25)26/h3-5,16-17H,6-13H2,1-2H3,(H2,22,23)(H2,24,25,26)
InChIKey
DYYIQSHKOQHMAS-UHFFFAOYSA-N
Compound name
[2-amino-2-[[3-(3,4-dimethylphenyl)-1-adamantyl]methylimino]ethyl]sulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1793 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18658 196.3
[M+Na]+ 445.16852 195.4
[M-H]- 421.17202 189.3
[M+NH4]+ 440.21312 214.2
[M+K]+ 461.14246 192.4
[M+H-H2O]+ 405.17656 187.5
[M+HCOO]- 467.17750 199.9
[M+CH3COO]- 481.19315 233.9
[M+Na-2H]- 443.15397 203.0
[M]+ 422.17875 198.9
[M]- 422.17985 198.9
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.