CID 11017497

3868-27-7

Structural Information

Molecular Formula
C31H32N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O[P+](=O)O
InChI
InChI=1S/C31H31N2O9P/c1-20-18-33(30(35)32-29(20)34)28-17-26(42-43(36)37)27(41-28)19-40-31(21-7-5-4-6-8-21,22-9-13-24(38-2)14-10-22)23-11-15-25(39-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3,(H-,32,34,35,36,37)/p+1/t26-,27+,28+/m0/s1
InChIKey
PYXIZSBJHPMHNG-UPRLRBBYSA-O
Compound name
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

607.1846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.19188 238.6
[M+Na]+ 630.17382 252.6
[M+NH4]+ 625.21842 241.0
[M+K]+ 646.14776 251.3
[M-H]- 606.17732 246.1
[M+Na-2H]- 628.15927 245.9
[M]+ 607.18405 242.7
[M]- 607.18515 242.7
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

patents stripe