CID 460989

Bis-azt 4-t-bucoo-bz phosphate

Structural Information

Molecular Formula
C32H39N10O12P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC[C@H]3[C@@H](C[C@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])OCC5=CC=C(C=C5)OC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C32H39N10O12P/c1-17-12-41(30(46)35-27(17)43)25-10-21(37-39-33)23(53-25)15-50-55(48,49-14-19-6-8-20(9-7-19)52-29(45)32(3,4)5)51-16-24-22(38-40-34)11-26(54-24)42-13-18(2)28(44)36-31(42)47/h6-9,12-13,21-26H,10-11,14-16H2,1-5H3,(H,35,43,46)(H,36,44,47)/t21-,22+,23+,24-,25+,26-,55?
InChIKey
UDTALUPOUFWLNO-REQGDHJFSA-N
Compound name
[4-[[[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.24866 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.25594 250.3
[M+Na]+ 809.23788 255.7
[M-H]- 785.24138 251.2
[M+NH4]+ 804.28248 254.9
[M+K]+ 825.21182 252.7
[M+H-H2O]+ 769.24592 238.9
[M+HCOO]- 831.24686 256.1
[M+CH3COO]- 845.26251 288.1
[M+Na-2H]- 807.22333 279.3
[M]+ 786.24811 289.9
[M]- 786.24921 289.9
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.