CID 131841584

4-phosphopentanoyl-coa

Structural Information

Molecular Formula
C26H45N7O21P4S
SMILES
CC(CCC(=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)OP(=O)(O)O
InChI
InChI=1S/C26H45N7O21P4S/c1-14(52-55(39,40)41)4-5-17(35)59-9-8-28-16(34)6-7-29-24(38)21(37)26(2,3)11-50-58(47,48)54-57(45,46)49-10-15-20(53-56(42,43)44)19(36)25(51-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,4-11H2,1-3H3,(H,28,34)(H,29,38)(H,45,46)(H,47,48)(H2,27,30,31)(H2,39,40,41)(H2,42,43,44)/t14?,15-,19-,20-,21+,25-/m1/s1
InChIKey
PEJFDCWHHVWOCK-XMWLYHNJSA-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] 4-phosphonooxypentanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

947.134 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.14128 267.3
[M+Na]+ 970.12322 271.4
[M-H]- 946.12672 268.9
[M+NH4]+ 965.16782 268.2
[M+K]+ 986.09716 265.3
[M+H-H2O]+ 930.13126 251.8
[M+HCOO]- 992.13220 269.2
[M+CH3COO]- 1006.1479 272.1
[M+Na-2H]- 968.10867 271.3
[M]+ 947.13345 263.6
[M]- 947.13455 263.6
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

No patent data available for this compound.