CID 91820370

5,6-dihydro-2-naphthoyl-coa

Structural Information

Molecular Formula
C32H44N7O17P3S
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(CCC=C5)C=C4)O
InChI
InChI=1S/C32H44N7O17P3S/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/h4,6-8,13,16-17,21,24-26,30,41-42H,3,5,9-12,14-15H2,1-2H3,(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
YEPLVPWPAGSNOP-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-dihydronaphthalene-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

923.1727 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.17998 274.1
[M+Na]+ 946.16192 280.5
[M-H]- 922.16542 274.3
[M+NH4]+ 941.20652 275.9
[M+K]+ 962.13586 273.9
[M+H-H2O]+ 906.16996 256.9
[M+HCOO]- 968.17090 276.7
[M+CH3COO]- 982.18655 279.6
[M+Na-2H]- 944.14737 277.2
[M]+ 923.17215 282.7
[M]- 923.17325 282.7
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.