CID 71581027

2-hydroxypalmitoyl-coa

Structural Information

Molecular Formula
C37H66N7O18P3S
SMILES
CCCCCCCCCCCCCCC(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)O
InChI
InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25?,26-,29-,30-,31+,35-/m1/s1
InChIKey
KCYAHSOGWAZYJF-QGGHQSAPSA-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] 2-hydroxyhexadecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

26
Patents

1021.3398 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.3471 296.7
[M+Na]+ 1044.3290 300.7
[M-H]- 1020.3325 296.4
[M+NH4]+ 1039.3736 297.2
[M+K]+ 1060.3030 293.6
[M+H-H2O]+ 1004.3371 279.4
[M+HCOO]- 1066.3380 297.5
[M+CH3COO]- 1080.3537 299.9
[M+Na-2H]- 1042.3145 301.5
[M]+ 1021.3393 298.9
[M]- 1021.3403 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

patents stripe