CID 448875

3-thiaoctanoyl-coa

Structural Information

Molecular Formula
C28H48N7O17P3S2
SMILES
CCCCCSCC(=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/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
InChIKey
JMFXDZKFFYUOAN-SVHODSNWSA-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] 2-pentylsulfanylethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

911.1761 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.18338 272.7
[M+Na]+ 934.16532 279.5
[M-H]- 910.16882 272.2
[M+NH4]+ 929.20992 274.4
[M+K]+ 950.13926 271.9
[M+H-H2O]+ 894.17336 257.7
[M+HCOO]- 956.17430 275.2
[M+CH3COO]- 970.18995 278.1
[M+Na-2H]- 932.15077 275.7
[M]+ 911.17555 279.4
[M]- 911.17665 279.4
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