CID 90657970

Phytenoyl-coa

Structural Information

Molecular Formula
C41H72N7O17P3S
SMILES
C[C@@H](CCC[C@@H](C)CCC/C(=C/C(=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)/C)CCCC(C)C
InChI
InChI=1S/C41H72N7O17P3S/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/h21,24-28,30,34-36,40,51-52H,8-20,22-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b29-21+/t27-,28-,30-,34-,35-,36+,40-/m1/s1
InChIKey
NYZPDFUAZACYOT-PEAQSEFFSA-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] (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

1059.3918 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.3991 298.1
[M+Na]+ 1082.3810 302.1
[M-H]- 1058.3845 300.4
[M+NH4]+ 1077.4256 299.5
[M+K]+ 1098.3550 293.3
[M+H-H2O]+ 1042.3891 280.0
[M+HCOO]- 1104.3900 299.8
[M+CH3COO]- 1118.4057 302.0
[M+Na-2H]- 1080.3665 307.2
[M]+ 1059.3913 307.6
[M]- 1059.3923 307.6
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

patents stripe