CID 70680354

(e)-isoheptadec-2-enoyl-coa

Structural Information

Molecular Formula
C38H66N7O17P3S
SMILES
CC(C)CCCCCCCCCCC/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/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b17-15+/t27-,31-,32-,33+,37-/m1/s1
InChIKey
VBRJJZPJXKSQLS-ISKWTRNVSA-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)-15-methylhexadec-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1017.34485 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.3521 295.1
[M+Na]+ 1040.3341 299.5
[M-H]- 1016.3376 295.0
[M+NH4]+ 1035.3787 295.8
[M+K]+ 1056.3080 291.6
[M+H-H2O]+ 1000.3421 277.7
[M+HCOO]- 1062.3431 296.2
[M+CH3COO]- 1076.3587 298.6
[M+Na-2H]- 1038.3195 299.9
[M]+ 1017.3443 298.9
[M]- 1017.3454 298.9
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

No patent data available for this compound.