CID 86583441

16-hydroxyhexadecanoyl-coa(4-)

Structural Information

Molecular Formula
C37H66N7O18P3S
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)CCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1
InChIKey
ROZGNNDROQHXPF-BBECNAHFSA-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] 16-hydroxyhexadecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

1021.3398 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.3471 298.9
[M+Na]+ 1044.3290 303.0
[M-H]- 1020.3325 297.8
[M+NH4]+ 1039.3736 299.2
[M+K]+ 1060.3030 296.1
[M+H-H2O]+ 1004.3371 281.8
[M+HCOO]- 1066.3380 299.5
[M+CH3COO]- 1080.3537 301.7
[M+Na-2H]- 1042.3145 302.3
[M]+ 1021.3393 299.2
[M]- 1021.3403 299.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe