CID 439640

Phytanoyl coa

Structural Information

Molecular Formula
C41H74N7O17P3S
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)C(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/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27-,28-,29+,30-,34-,35-,36?,40-/m1/s1
InChIKey
NRJQGHHZMSOUEN-IYJVDCLDSA-N
Compound name
S-[2-[3-[[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] (3S,7R,11R)-3,7,11,15-tetramethylhexadecanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

45
Patents

1061.4075 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.4148 300.2
[M+Na]+ 1084.3967 304.4
[M-H]- 1060.4002 302.5
[M+NH4]+ 1079.4413 301.7
[M+K]+ 1100.3707 295.6
[M+H-H2O]+ 1044.4048 282.2
[M+HCOO]- 1106.4057 301.9
[M+CH3COO]- 1120.4214 304.1
[M+Na-2H]- 1082.3822 309.4
[M]+ 1061.4070 309.8
[M]- 1061.4080 309.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe