CID 131819683

Anteisopentacosanoyl-coa

Structural Information

Molecular Formula
C46H84N7O17P3S
SMILES
CCC(C)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/C46H84N7O17P3S/c1-5-34(2)24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-37(55)74-29-28-48-36(54)26-27-49-44(58)41(57)46(3,4)31-67-73(64,65)70-72(62,63)66-30-35-40(69-71(59,60)61)39(56)45(68-35)53-33-52-38-42(47)50-32-51-43(38)53/h32-35,39-41,45,56-57H,5-31H2,1-4H3,(H,48,54)(H,49,58)(H,62,63)(H,64,65)(H2,47,50,51)(H2,59,60,61)/t34?,35-,39-,40-,41+,45-/m1/s1
InChIKey
FUQPFLQCTORCKR-YLWKTCNJSA-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] 22-methyltetracosanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1131.4857 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.4930 323.0
[M+Na]+ 1154.4749 327.6
[M-H]- 1130.4784 322.9
[M+NH4]+ 1149.5195 323.6
[M+K]+ 1170.4489 318.5
[M+H-H2O]+ 1114.4830 304.9
[M+HCOO]- 1176.4839 323.3
[M+CH3COO]- 1190.4996 325.0
[M+Na-2H]- 1152.4604 328.6
[M]+ 1131.4852 326.7
[M]- 1131.4862 326.7
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.