CID 134820155

Hiec-coa(4-)

Structural Information

Molecular Formula
C32H46N7O19P3S
SMILES
C[C@]12CCC(=O)C(=C1CCC2=O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C32H46N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,18,23-25,29,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t18-,23-,24-,25+,29-,32+/m1/s1
InChIKey
DSMYBMHDKFUSQW-MOQSZCTQSA-N
Compound name
S-[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]ethyl] (7aS)-7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

957.1782 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.18548 268.4
[M+Na]+ 980.16742 273.9
[M-H]- 956.17092 269.5
[M+NH4]+ 975.21202 270.0
[M+K]+ 996.14136 270.0
[M+H-H2O]+ 940.17546 252.6
[M+HCOO]- 1002.1764 270.9
[M+CH3COO]- 1016.1921 273.8
[M+Na-2H]- 978.15287 270.5
[M]+ 957.17765 271.0
[M]- 957.17875 271.0
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.