CID 131819688

Isoheneicosanoyl-coa

Structural Information

Molecular Formula
C42H76N7O17P3S
SMILES
CC(C)CCCCCCCCCCCCCCCCCC(=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/c1-30(2)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-33(51)70-25-24-44-32(50)22-23-45-40(54)37(53)42(3,4)27-63-69(60,61)66-68(58,59)62-26-31-36(65-67(55,56)57)35(52)41(64-31)49-29-48-34-38(43)46-28-47-39(34)49/h28-31,35-37,41,52-53H,5-27H2,1-4H3,(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
DBCCNRMQAFVZMK-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] 19-methylicosanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1075.4231 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1076.4304 311.4
[M+Na]+ 1098.4123 319.2
[M+NH4]+ 1093.4569 315.6
[M+K]+ 1114.3863 311.2
[M-H]- 1074.4158 310.5
[M+Na-2H]- 1096.3978 315.1
[M]+ 1075.4226 314.5
[M]- 1075.4236 314.5
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

No patent data available for this compound.