CID 9543085

4-methyloct-2-enoyl-coa

Structural Information

Molecular Formula
C30H50N7O17P3S
SMILES
CCCCC(C)/C=C/C(=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/C30H50N7O17P3S/c1-5-6-7-18(2)8-9-21(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/h8-9,16-19,23-25,29,40-41H,5-7,10-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t18?,19-,23-,24-,25+,29-/m1/s1
InChIKey
JPCWTQBYUUPPJJ-ZWVFPPJQSA-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] (E)-4-methyloct-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

905.21967 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.22695 269.5
[M+Na]+ 928.20889 277.5
[M+NH4]+ 923.25349 273.8
[M+K]+ 944.18283 271.6
[M-H]- 904.21239 268.2
[M+Na-2H]- 926.19434 274.4
[M]+ 905.21912 272.3
[M]- 905.22022 272.3
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