CID 464607

Di[3'-(o)pr-t]-5',5''-(ph)mp

Structural Information

Molecular Formula
C32H43N4O12P
SMILES
CCCO[C@H]1C[C@@H](O[C@@H]1COP(=O)(OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)OCCC)OC4=CC=CC=C4)N5C=C(C(=O)NC5=O)C
InChI
InChI=1S/C32H43N4O12P/c1-5-12-42-23-14-27(35-16-20(3)29(37)33-31(35)39)46-25(23)18-44-49(41,48-22-10-8-7-9-11-22)45-19-26-24(43-13-6-2)15-28(47-26)36-17-21(4)30(38)34-32(36)40/h7-11,16-17,23-28H,5-6,12-15,18-19H2,1-4H3,(H,33,37,39)(H,34,38,40)/t23-,24-,25+,26+,27+,28+/m0/s1
InChIKey
QBUXFLLTVMETPI-BQXGFVACSA-N
Compound name
bis[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propoxyoxolan-2-yl]methyl] phenyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.26154 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.26882 254.5
[M+Na]+ 729.25076 255.1
[M-H]- 705.25426 263.4
[M+NH4]+ 724.29536 245.7
[M+K]+ 745.22470 256.6
[M+H-H2O]+ 689.25880 240.6
[M+HCOO]- 751.25974 266.6
[M+CH3COO]- 765.27539 274.8
[M+Na-2H]- 727.23621 243.6
[M]+ 706.26099 247.2
[M]- 706.26209 247.2
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.