CID 53481644

3-hydroxyhexdecanedioyl-coa

Structural Information

Molecular Formula
C37H64N7O20P3S
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(C(=O)NCCC(=O)NCCSC(=O)CC(CCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t24?,25-,30-,31-,32?,36-/m1/s1
InChIKey
QNUDSTASHBDCFR-BIOGMENVSA-N
Compound name
16-[2-[3-[[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]ethylsulfanyl]-14-hydroxy-16-oxohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1051.314 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.3213 297.1
[M+Na]+ 1074.3032 299.7
[M-H]- 1050.3067 297.6
[M+NH4]+ 1069.3478 297.3
[M+K]+ 1090.2772 293.3
[M+H-H2O]+ 1034.3113 279.6
[M+HCOO]- 1096.3122 297.6
[M+CH3COO]- 1110.3279 299.9
[M+Na-2H]- 1072.2887 303.2
[M]+ 1051.3135 298.2
[M]- 1051.3145 298.2
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

No patent data available for this compound.