CID 25271599

(e)-hexadec-2-enoyl-coa

Structural Information

Molecular Formula
C37H64N7O17P3S
SMILES
CCCCCCCCCCCCC/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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32+,36-/m1/s1
InChIKey
JUPAQFRKPHPXLD-MSHHSVQMSA-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)-hexadec-2-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

29
Patents

1003.3292 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.3365 293.5
[M+Na]+ 1026.3184 301.2
[M+NH4]+ 1021.3630 297.5
[M+K]+ 1042.2924 294.1
[M-H]- 1002.3219 292.2
[M+Na-2H]- 1024.3039 297.1
[M]+ 1003.3287 296.3
[M]- 1003.3297 296.3
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