CID 91820545

10,16-dihydroxypalmitoyl-coa

Structural Information

Molecular Formula
C37H66N7O19P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC(CCCCCCO)O)O
InChI
InChI=1S/C37H66N7O19P3S/c1-37(2,32(50)35(51)40-17-16-27(47)39-18-20-67-28(48)15-11-6-4-3-5-9-13-25(46)14-10-7-8-12-19-45)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(49)36(61-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45-46,49-50H,3-22H2,1-2H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/t25?,26-,30-,31-,32+,36-/m1/s1
InChIKey
TVGWWABLGLVNFY-QTFKDKGUSA-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] 10,16-dihydroxyhexadecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1037.3347 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.3420 299.3
[M+Na]+ 1060.3239 302.7
[M-H]- 1036.3274 299.0
[M+NH4]+ 1055.3685 299.6
[M+K]+ 1076.2979 296.3
[M+H-H2O]+ 1020.3320 282.0
[M+HCOO]- 1082.3329 299.8
[M+CH3COO]- 1096.3486 302.1
[M+Na-2H]- 1058.3094 304.1
[M]+ 1037.3342 299.9
[M]- 1037.3352 299.9
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.