CID 171118891

2e,4z,7z,10z,13z-hexadecapentaenoyl-coa

Structural Information

Molecular Formula
C37H56N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=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/C37H56N7O17P3S/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/h5-6,8-9,11-12,14-17,24-26,30-32,36,47-48H,4,7,10,13,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b6-5-,9-8-,12-11-,15-14-,17-16+/t26-,30-,31-,32+,36-/m1/s1
InChIKey
HVDWUYYZEXILFX-VOGPJLKTSA-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] (2E,4Z,7Z,10Z,13Z)-hexadeca-2,4,7,10,13-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

995.2666 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.27388 285.2
[M+Na]+ 1018.2558 289.3
[M-H]- 994.25932 284.6
[M+NH4]+ 1013.3004 285.6
[M+K]+ 1034.2298 281.8
[M+H-H2O]+ 978.26386 267.8
[M+HCOO]- 1040.2648 286.3
[M+CH3COO]- 1054.2805 288.9
[M+Na-2H]- 1016.2413 288.4
[M]+ 995.26605 286.8
[M]- 995.26715 286.8
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.