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 271.1
[M+Na]+ 930.22457 275.6
[M-H]- 906.22807 270.8
[M+NH4]+ 925.26917 272.0
[M+K]+ 946.19851 268.8
[M+H-H2O]+ 890.23261 254.4
[M+HCOO]- 952.23355 272.9
[M+CH3COO]- 966.24920 275.8
[M+Na-2H]- 928.21002 275.2
[M]+ 907.23480 275.0
[M]- 907.23590 275.0
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