CID 72193719

3-oxododecanedioyl-coa(5-)

Structural Information

Molecular Formula
C33H54N7O20P3S
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)CC(=O)CCCCCCCCC(=O)O)O
InChI
InChI=1S/C33H54N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,21,26-28,32,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t21-,26-,27-,28+,32-/m1/s1
InChIKey
GTCFNNJOLWAWQQ-HTKIKNFPSA-N
Compound name
12-[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]ethylsulfanyl]-10,12-dioxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

993.2357 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.24298 281.3
[M+Na]+ 1016.2249 284.0
[M-H]- 992.22842 282.0
[M+NH4]+ 1011.2695 281.7
[M+K]+ 1032.1989 277.6
[M+H-H2O]+ 976.23296 264.3
[M+HCOO]- 1038.2339 282.3
[M+CH3COO]- 1052.2496 285.0
[M+Na-2H]- 1014.2104 287.0
[M]+ 993.23515 283.0
[M]- 993.23625 283.0
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.