CID 171119058

3s-hydroxy-7z,10z,13z-hexadecatetraenoyl-coa

Structural Information

Molecular Formula
C37H60N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\CCC[C@@H](CC(=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)O
InChI
InChI=1S/C37H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h5-6,8-9,11-12,23-26,30-32,36,45,48-49H,4,7,10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b6-5-,9-8-,12-11-/t25-,26+,30+,31+,32-,36+/m0/s1
InChIKey
OAXHQTAJJFLNCO-XZGHKTJZSA-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] (3S,7Z,10Z,13Z)-3-hydroxyhexadeca-7,10,13-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1015.29285 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.3001 290.1
[M+Na]+ 1038.2821 293.7
[M-H]- 1014.2856 290.0
[M+NH4]+ 1033.3267 290.5
[M+K]+ 1054.2560 286.7
[M+H-H2O]+ 998.29011 272.6
[M+HCOO]- 1060.2911 291.0
[M+CH3COO]- 1074.3067 293.5
[M+Na-2H]- 1036.2675 294.7
[M]+ 1015.2923 292.1
[M]- 1015.2934 292.1
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.