CID 70678790

3,5,7-trioxododecanoyl-coa

Structural Information

Molecular Formula
C33H52N7O20P3S
SMILES
CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
InChI
InChI=1S/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1
InChIKey
VHFNTMSJVWRHBO-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] 3,5,7-trioxododecanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

252
Patents

991.2201 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.22738 276.3
[M+Na]+ 1014.2093 278.9
[M-H]- 990.21282 278.0
[M+NH4]+ 1009.2539 277.1
[M+K]+ 1030.1833 271.8
[M+H-H2O]+ 974.21736 259.2
[M+HCOO]- 1036.2183 277.8
[M+CH3COO]- 1050.2340 280.6
[M+Na-2H]- 1012.1948 283.3
[M]+ 991.21955 280.3
[M]- 991.22065 280.3
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