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]+ 908.242626 271.1
[M+Na]+ 930.224568 275.6
[M-H]- 906.228074 270.8
[M+NH4]+ 925.269173 272.0
[M+K]+ 946.198508 268.8
[M+H-H2O]+ 890.232610 254.4
[M+HCOO]- 952.233551 272.9
[M+CH3COO]- 966.249201 275.8
[M+Na-2H]- 928.210016 275.2
[M]+ 907.23480142 275.0
[M]- 907.23589858 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