CID 16114898

Chembl373463

Structural Information

Molecular Formula
C36H36N4O14P2
SMILES
CC1=CC2=C(C(=C1)C3=CC(=CC4=C3OP(=O)(OC4)OC[C@@H]5C=C[C@@H](O5)N6C=C(C(=O)NC6=O)C)C)OP(=O)(OC2)OC[C@@H]7C=C[C@@H](O7)N8C=C(C(=O)NC8=O)C
InChI
InChI=1S/C36H36N4O14P2/c1-19-9-23-15-47-55(45,49-17-25-5-7-29(51-25)39-13-21(3)33(41)37-35(39)43)53-31(23)27(11-19)28-12-20(2)10-24-16-48-56(46,54-32(24)28)50-18-26-6-8-30(52-26)40-14-22(4)34(42)38-36(40)44/h5-14,25-26,29-30H,15-18H2,1-4H3,(H,37,41,43)(H,38,42,44)/t25-,26-,29+,30+,55?,56?/m0/s1
InChIKey
LCENIOIBBAMNNL-QQYNWQQXSA-N
Compound name
5-methyl-1-[(2R,5S)-5-[[6-methyl-8-[6-methyl-2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-8-yl]-2-oxo-4H-1,3,2lambda5-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

810.17035 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.17763 232.8
[M+Na]+ 833.15957 238.3
[M-H]- 809.16307 232.0
[M+NH4]+ 828.20417 235.5
[M+K]+ 849.13351 233.4
[M+H-H2O]+ 793.16761 228.8
[M+HCOO]- 855.16855 237.4
[M+CH3COO]- 869.18420 241.2
[M+Na-2H]- 831.14502 240.4
[M]+ 810.16980 245.1
[M]- 810.17090 245.1
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.