CID 465629

3'-azido-3'-deoxythymidine-5'-yl bis(4-pivaloyloxybenzyl)phosphate

Structural Information

Molecular Formula
C34H42N5O11P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCC3=CC=C(C=C3)C(=O)OC(C)(C)C)OCC4=CC=C(C=C4)C(=O)OC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C34H42N5O11P/c1-21-17-39(32(43)36-29(21)40)28-16-26(37-38-35)27(48-28)20-47-51(44,45-18-22-8-12-24(13-9-22)30(41)49-33(2,3)4)46-19-23-10-14-25(15-11-23)31(42)50-34(5,6)7/h8-15,17,26-28H,16,18-20H2,1-7H3,(H,36,40,43)/t26-,27+,28+/m0/s1
InChIKey
KAWORXXMLSJZIV-UPRLRBBYSA-N
Compound name
tert-butyl 4-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphoryl]oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.26184 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.26912 263.2
[M+Na]+ 750.25106 252.4
[M-H]- 726.25456 246.9
[M+NH4]+ 745.29566 250.9
[M+K]+ 766.22500 258.5
[M+H-H2O]+ 710.25910 253.0
[M+HCOO]- 772.26004 268.4
[M+CH3COO]- 786.27569 280.2
[M+Na-2H]- 748.23651 267.7
[M]+ 727.26129 273.9
[M]- 727.26239 273.9
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.