CID 131819678

Heneicosanoyl-coa

Structural Information

Molecular Formula
C42H76N7O17P3S
SMILES
CCCCCCCCCCCCCCCCCCCCC(=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
InChI
InChI=1S/C42H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(51)70-26-25-44-32(50)23-24-45-40(54)37(53)42(2,3)28-63-69(60,61)66-68(58,59)62-27-31-36(65-67(55,56)57)35(52)41(64-31)49-30-48-34-38(43)46-29-47-39(34)49/h29-31,35-37,41,52-53H,4-28H2,1-3H3,(H,44,50)(H,45,54)(H,58,59)(H,60,61)(H2,43,46,47)(H2,55,56,57)/t31-,35-,36-,37+,41-/m1/s1
InChIKey
XMBMBMSJLOFTBI-VPRYAHRDSA-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] henicosanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1075.4231 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1076.4304 312.5
[M+Na]+ 1098.4123 317.3
[M-H]- 1074.4158 311.6
[M+NH4]+ 1093.4569 312.9
[M+K]+ 1114.3863 308.9
[M+H-H2O]+ 1058.4204 295.0
[M+HCOO]- 1120.4213 313.0
[M+CH3COO]- 1134.4370 314.9
[M+Na-2H]- 1096.3978 316.4
[M]+ 1075.4226 314.4
[M]- 1075.4236 314.4
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.