CID 497288

Benzo [a]-cyclosal-d4tmp

Structural Information

Molecular Formula
C21H19N2O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C5=CC=CC=C5C=C4
InChI
InChI=1S/C21H19N2O7P/c1-13-10-23(21(25)22-20(13)24)18-9-8-16(29-18)12-28-31(26)27-11-15-7-6-14-4-2-3-5-17(14)19(15)30-31/h2-10,16,18H,11-12H2,1H3,(H,22,24,25)/t16-,18+,31?/m0/s1
InChIKey
ZHKOLIRMRROCEX-CHCXCHJMSA-N
Compound name
5-methyl-1-[(2R,5S)-5-[(2-oxo-4H-benzo[h][1,3,2]benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

442.093 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10028 201.5
[M+Na]+ 465.08222 210.4
[M-H]- 441.08572 210.4
[M+NH4]+ 460.12682 208.6
[M+K]+ 481.05616 209.8
[M+H-H2O]+ 425.09026 188.7
[M+HCOO]- 487.09120 219.4
[M+CH3COO]- 501.10685 210.6
[M+Na-2H]- 463.06767 201.5
[M]+ 442.09245 205.6
[M]- 442.09355 205.6
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.