CID 91820206

Auricoloyl-coa

Structural Information

Molecular Formula
C41H70N7O18P3S
SMILES
CC/C=C\CC[C@H](C/C=C\CCCCCCCCCC(=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)O
InChI
InChI=1S/C41H70N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,13,16,27-30,34-36,40,49,52-53H,4,7-12,14-15,17-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,16-13-/t29-,30-,34-,35-,36+,40-/m1/s1
InChIKey
YXBOBEUNDFMUCP-UBNAOBJYSA-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] (11Z,14R,17Z)-14-hydroxyicosa-11,17-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1073.3711 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.3784 305.4
[M+Na]+ 1096.3603 313.5
[M+NH4]+ 1091.4049 309.9
[M+K]+ 1112.3343 305.8
[M-H]- 1072.3638 304.8
[M+Na-2H]- 1094.3458 310.2
[M]+ 1073.3706 308.9
[M]- 1073.3716 308.9
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.