CID 11647481

3-methyl-cyclosal-carba-.alpha.-dtmp

Structural Information

Molecular Formula
C19H23N2O7P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@H]3C[C@@H](C[C@@H]3O)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C19H23N2O7P/c1-11-4-3-5-13-9-26-29(25,28-17(11)13)27-10-14-6-15(7-16(14)22)21-8-12(2)18(23)20-19(21)24/h3-5,8,14-16,22H,6-7,9-10H2,1-2H3,(H,20,23,24)/t14-,15+,16+,29?/m1/s1
InChIKey
BRMSOXYSFKRUQL-HTJFHZBUSA-N
Compound name
1-[(1S,3S,4R)-3-hydroxy-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopentyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.1243 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.13158 195.9
[M+Na]+ 445.11352 203.7
[M-H]- 421.11702 202.0
[M+NH4]+ 440.15812 204.2
[M+K]+ 461.08746 202.2
[M+H-H2O]+ 405.12156 184.6
[M+HCOO]- 467.12250 213.3
[M+CH3COO]- 481.13815 222.1
[M+Na-2H]- 443.09897 193.1
[M]+ 422.12375 197.9
[M]- 422.12485 197.9
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.