CID 9543277

2-methylhex-2-enoyl-coa

Structural Information

Molecular Formula
C28H46N7O17P3S
SMILES
CCC/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/C28H46N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/b16-7+/t17-,20-,21-,22+,26-/m1/s1
InChIKey
MIAFVRYGHZDNEJ-PBXGJNCASA-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)-2-methylhex-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

877.18835 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.19563 262.8
[M+Na]+ 900.17757 270.9
[M+NH4]+ 895.22217 267.2
[M+K]+ 916.15151 265.3
[M-H]- 876.18107 261.5
[M+Na-2H]- 898.16302 268.0
[M]+ 877.18780 265.6
[M]- 877.18890 265.6
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