CID 134820529

Cochea-coa

Structural Information

Molecular Formula
C32H48N7O20P3S
SMILES
C[C@@H]1CCC(=O)C(=C1CCC(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C32H48N7O20P3S/c1-16-4-6-18(40)22(17(16)5-7-21(42)43)31(47)63-11-10-34-20(41)8-9-35-29(46)26(45)32(2,3)13-56-62(53,54)59-61(51,52)55-12-19-25(58-60(48,49)50)24(44)30(57-19)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,19,24-26,30,44-45H,4-13H2,1-3H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t16-,19-,24-,25-,26+,30-/m1/s1
InChIKey
YGPXJBGPTHBWOJ-FMCILZLBSA-N
Compound name
3-[(6R)-2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]-6-methyl-3-oxocyclohexen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

975.1888 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.19608 278.8
[M+Na]+ 998.17802 282.8
[M-H]- 974.18152 280.1
[M+NH4]+ 993.22262 279.9
[M+K]+ 1014.1520 276.3
[M+H-H2O]+ 958.18606 262.4
[M+HCOO]- 1020.1870 280.6
[M+CH3COO]- 1034.2027 283.3
[M+Na-2H]- 996.16347 285.3
[M]+ 975.18825 281.7
[M]- 975.18935 281.7
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.