CID 86289565

2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-coa(4-)

Structural Information

Molecular Formula
C34H46N7O19P3S
SMILES
CC1=CC(=CC2=C1C=CC(=C2C(=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)O)OC
InChI
InChI=1S/C34H46N7O19P3S/c1-17-11-18(55-4)12-20-19(17)5-6-21(42)24(20)33(47)64-10-9-36-23(43)7-8-37-31(46)28(45)34(2,3)14-57-63(53,54)60-62(51,52)56-13-22-27(59-61(48,49)50)26(44)32(58-22)41-16-40-25-29(35)38-15-39-30(25)41/h5-6,11-12,15-16,22,26-28,32,42,44-45H,7-10,13-14H2,1-4H3,(H,36,43)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1
InChIKey
NZEXFTJEVMQGIT-GMHMEAMDSA-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] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

981.1782 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.18548 288.0
[M+Na]+ 1004.1674 294.9
[M-H]- 980.17092 289.6
[M+NH4]+ 999.21202 290.2
[M+K]+ 1020.1414 287.1
[M+H-H2O]+ 964.17546 272.0
[M+HCOO]- 1026.1764 290.7
[M+CH3COO]- 1040.1921 293.2
[M+Na-2H]- 1002.1529 292.8
[M]+ 981.17765 296.6
[M]- 981.17875 296.6
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

patents stripe