CID 71448909

Trans-2-enoyl-opc8-coa

Structural Information

Molecular Formula
C39H62N7O18P3S
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25-,26-,28+,32+,33+,34-,38+/m0/s1
InChIKey
WDBPMRZYBZCIQE-DZXUBONNSA-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)-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

1041.3085 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.3158 293.7
[M+Na]+ 1064.2977 298.6
[M-H]- 1040.3012 294.4
[M+NH4]+ 1059.3423 294.8
[M+K]+ 1080.2717 294.4
[M+H-H2O]+ 1024.3058 276.5
[M+HCOO]- 1086.3067 295.1
[M+CH3COO]- 1100.3224 297.4
[M+Na-2H]- 1062.2832 295.5
[M]+ 1041.3080 295.1
[M]- 1041.3090 295.1
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