CID 11422966

Valproyl-dephospho-coa

Structural Information

Molecular Formula
C29H49N7O14P2S
SMILES
CCCC(CCC)C(=O)SCCNC(=O)CCNC(=O)C(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)O)O
InChI
InChI=1S/C29H49N7O14P2S/c1-5-7-17(8-6-2)28(42)53-12-11-31-19(37)9-10-32-26(41)23(40)29(3,4)14-48-52(45,46)50-51(43,44)47-13-18-21(38)22(39)27(49-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,38-40H,5-14H2,1-4H3,(H,31,37)(H,32,41)(H,43,44)(H,45,46)(H2,30,33,34)/t18-,21-,22-,23?,27-/m1/s1
InChIKey
CAYPVEHAVNVPMN-XJJJFWNASA-N
Compound name
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-propylpentanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

813.25336 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.26064 260.9
[M+Na]+ 836.24258 265.2
[M-H]- 812.24608 258.9
[M+NH4]+ 831.28718 261.8
[M+K]+ 852.21652 259.4
[M+H-H2O]+ 796.25062 243.8
[M+HCOO]- 858.25156 262.9
[M+CH3COO]- 872.26721 266.1
[M+Na-2H]- 834.22803 265.8
[M]+ 813.25281 271.1
[M]- 813.25391 271.1
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.