CID 90659117

6-methyloctanoyl-coa

Structural Information

Molecular Formula
C30H52N7O17P3S
SMILES
CCC(C)CCCCC(=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/C30H52N7O17P3S/c1-5-18(2)8-6-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18?,19-,23-,24-,25+,29-/m1/s1
InChIKey
ZFZDPPFWLRZAIM-NVQRUNIKSA-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] 6-methyloctanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

907.23535 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.24263 271.6
[M+Na]+ 930.22457 279.6
[M+NH4]+ 925.26917 275.9
[M+K]+ 946.19851 273.6
[M-H]- 906.22807 270.3
[M+Na-2H]- 928.21002 276.3
[M]+ 907.23480 274.4
[M]- 907.23590 274.4
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