CID 126279

Cpo-coa ester

Structural Information

Molecular Formula
C32H44N7O20P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)C4=CC=CC=C4C(=O)O)O
InChI
InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)
InChIKey
KVAQAPQXOXTRAE-UHFFFAOYSA-N
Compound name
2-[4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

43
Patents

971.1575 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.16478 274.8
[M+Na]+ 994.14672 279.3
[M-H]- 970.15022 277.0
[M+NH4]+ 989.19132 276.4
[M+K]+ 1010.1207 272.3
[M+H-H2O]+ 954.15476 257.4
[M+HCOO]- 1016.1557 277.1
[M+CH3COO]- 1030.1714 279.9
[M+Na-2H]- 992.13217 281.1
[M]+ 971.15695 281.8
[M]- 971.15805 281.8
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

No patent data available for this compound.