CID 71448913

Trans-2-enoyl-opc6-coa

Structural Information

Molecular Formula
C37H58N7O18P3S
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)CCC/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/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-,12-9+/t23-,24-,26+,30+,31+,32-,36+/m0/s1
InChIKey
IEENEQSEOWXDQK-DIOAFZBUSA-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)-6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hex-2-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

1013.27716 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.2844 290.5
[M+Na]+ 1036.2664 298.7
[M+NH4]+ 1031.3110 294.9
[M+K]+ 1052.2403 292.5
[M-H]- 1012.2699 289.7
[M+Na-2H]- 1034.2518 293.0
[M]+ 1013.2766 293.7
[M]- 1013.2777 293.7
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