CID 131819687

Isoeicosanoyl-coa

Structural Information

Molecular Formula
C41H74N7O17P3S
SMILES
CC(C)CCCCCCCCCCCCCCCCC(=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/C41H74N7O17P3S/c1-29(2)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-32(50)69-24-23-43-31(49)21-22-44-39(53)36(52)41(3,4)26-62-68(59,60)65-67(57,58)61-25-30-35(64-66(54,55)56)34(51)40(63-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,51-52H,5-26H2,1-4H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1
InChIKey
ABDNASWMUCKURR-IBYUJNRCSA-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] 18-methylnonadecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1061.4075 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.4148 308.1
[M+Na]+ 1084.3967 316.0
[M+NH4]+ 1079.4413 312.3
[M+K]+ 1100.3707 308.1
[M-H]- 1060.4002 307.2
[M+Na-2H]- 1082.3822 311.9
[M]+ 1061.4070 311.2
[M]- 1061.4080 311.2
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.