CID 449118

Hexanoyl-coa

Structural Information

Molecular Formula
C27H46N7O17P3S
SMILES
CCCCCC(=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/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
InChIKey
OEXFMSFODMQEPE-HDRQGHTBSA-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] hexanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

1582
Patents

865.18835 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.19563 263.2
[M+Na]+ 888.17757 267.8
[M-H]- 864.18107 262.1
[M+NH4]+ 883.22217 264.0
[M+K]+ 904.15151 261.7
[M+H-H2O]+ 848.18561 247.0
[M+HCOO]- 910.18655 265.0
[M+CH3COO]- 924.20220 268.2
[M+Na-2H]- 886.16302 265.8
[M]+ 865.18780 265.1
[M]- 865.18890 265.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe