CID 90658131

5,6,7,8-tetrahydro-2-naphthoyl-coa

Structural Information

Molecular Formula
C32H46N7O17P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC5=C(CCCC5)C=C4)O
InChI
InChI=1S/C32H46N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h7-8,13,16-17,21,24-26,30,41-42H,3-6,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/m1/s1
InChIKey
ZGSOBAQCOUWANJ-YGFBVEKBSA-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] 5,6,7,8-tetrahydronaphthalene-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

925.18835 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.19563 274.6
[M+Na]+ 948.17757 280.4
[M-H]- 924.18107 274.4
[M+NH4]+ 943.22217 276.1
[M+K]+ 964.15151 274.3
[M+H-H2O]+ 908.18561 257.4
[M+HCOO]- 970.18655 276.9
[M+CH3COO]- 984.20220 279.7
[M+Na-2H]- 946.16302 277.8
[M]+ 925.18780 281.6
[M]- 925.18890 281.6
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.