CID 16115140

Bis-cyclosal-d4tmp

Structural Information

Molecular Formula
C34H32N4O14P2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C(=CC=C4)C5=CC=CC6=C5OP(=O)(OC6)OC[C@@H]7C=C[C@@H](O7)N8C=C(C(=O)NC8=O)C
InChI
InChI=1S/C34H32N4O14P2/c1-19-13-37(33(41)35-31(19)39)27-11-9-23(49-27)17-47-53(43)45-15-21-5-3-7-25(29(21)51-53)26-8-4-6-22-16-46-54(44,52-30(22)26)48-18-24-10-12-28(50-24)38-14-20(2)32(40)36-34(38)42/h3-14,23-24,27-28H,15-18H2,1-2H3,(H,35,39,41)(H,36,40,42)/t23-,24-,27+,28+,53?,54?/m0/s1
InChIKey
KHOMSKKMHVGQFN-QIKIAYFISA-N
Compound name
5-methyl-1-[(2R,5S)-5-[[8-[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

782.13904 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.14632 228.3
[M+Na]+ 805.12826 233.2
[M-H]- 781.13176 227.0
[M+NH4]+ 800.17286 230.6
[M+K]+ 821.10220 229.3
[M+H-H2O]+ 765.13630 223.5
[M+HCOO]- 827.13724 232.6
[M+CH3COO]- 841.15289 236.5
[M+Na-2H]- 803.11371 234.5
[M]+ 782.13849 239.5
[M]- 782.13959 239.5
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.