CID 441263

2-hydroxyphytanoyl-coa

Structural Information

Molecular Formula
C41H74N7O18P3S
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@H](C)C(C(=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)O
InChI
InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/m1/s1
InChIKey
WNVFJMYPVBOLKV-PJDIVXIPSA-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)-2-hydroxy-3,7,11,15-tetramethylhexadecanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

10
Patents

1077.4023 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1078.4096 306.6
[M+Na]+ 1100.3915 315.5
[M+NH4]+ 1095.4361 312.1
[M+K]+ 1116.3655 307.9
[M-H]- 1076.3950 307.1
[M+Na-2H]- 1098.3770 314.1
[M]+ 1077.4018 311.0
[M]- 1077.4028 311.0
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