CID 72715833

Hexadecanedioyl-coa

Structural Information

Molecular Formula
C37H64N7O19P3S
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)CCCCCCCCCCCCCCC(=O)O)O
InChI
InChI=1S/C37H64N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h23-25,30-32,36,49-50H,3-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/t25-,30-,31-,32+,36-/m1/s1
InChIKey
GTCSHNMTNCXODY-CCAJQFMUSA-N
Compound name
16-[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]ethylsulfanyl]-16-oxohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

1035.3191 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.3264 296.6
[M+Na]+ 1058.3083 300.0
[M-H]- 1034.3118 296.4
[M+NH4]+ 1053.3529 296.9
[M+K]+ 1074.2823 293.0
[M+H-H2O]+ 1018.3164 279.3
[M+HCOO]- 1080.3173 297.2
[M+CH3COO]- 1094.3330 299.5
[M+Na-2H]- 1056.2938 301.3
[M]+ 1035.3186 297.5
[M]- 1035.3196 297.5
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