CID 464606

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

Structural Information

Molecular Formula
C30H39N4O12P
SMILES
CCO[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)OCC)OC4=CC=CC=C4)N5C=C(C(=O)NC5=O)C
InChI
InChI=1S/C30H39N4O12P/c1-5-40-21-12-25(33-14-18(3)27(35)31-29(33)37)44-23(21)16-42-47(39,46-20-10-8-7-9-11-20)43-17-24-22(41-6-2)13-26(45-24)34-15-19(4)28(36)32-30(34)38/h7-11,14-15,21-26H,5-6,12-13,16-17H2,1-4H3,(H,31,35,37)(H,32,36,38)/t21-,22-,23+,24+,25+,26+/m0/s1
InChIKey
RWNIBLALYQSQFP-XOGRSFEHSA-N
Compound name
bis[[(2R,3S,5R)-3-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] phenyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.2302 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.23748 246.7
[M+Na]+ 701.21942 248.3
[M-H]- 677.22292 256.0
[M+NH4]+ 696.26402 239.1
[M+K]+ 717.19336 250.0
[M+H-H2O]+ 661.22746 233.1
[M+HCOO]- 723.22840 259.5
[M+CH3COO]- 737.24405 269.5
[M+Na-2H]- 699.20487 237.6
[M]+ 678.22965 254.1
[M]- 678.23075 254.1
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.