CID 91820457

(3s,11z)-3-hydroxyhexadec-11-enoyl-coa

Structural Information

Molecular Formula
C37H64N7O18P3S
SMILES
CCCC/C=C\CCCCCCC[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/C37H64N7O18P3S/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/h7-8,23-26,30-32,36,45,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b8-7-/t25-,26+,30+,31+,32-,36+/m0/s1
InChIKey
SHGDVNGLFXVIAK-BFVORPHASA-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] (Z,3S)-3-hydroxyhexadec-11-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1019.32416 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.3314 294.5
[M+Na]+ 1042.3134 298.3
[M-H]- 1018.3169 294.3
[M+NH4]+ 1037.3580 295.0
[M+K]+ 1058.2873 291.3
[M+H-H2O]+ 1002.3214 277.1
[M+HCOO]- 1064.3224 295.4
[M+CH3COO]- 1078.3380 297.7
[M+Na-2H]- 1040.2988 299.2
[M]+ 1019.3236 296.6
[M]- 1019.3247 296.6
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.