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
4
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 287.2
[M+Na]+ 1036.2664 292.1
[M-H]- 1012.2699 287.9
[M+NH4]+ 1031.3110 288.3
[M+K]+ 1052.2403 288.2
[M+H-H2O]+ 996.27442 270.2
[M+HCOO]- 1058.2754 288.8
[M+CH3COO]- 1072.2910 291.3
[M+Na-2H]- 1034.2518 288.8
[M]+ 1013.2766 288.7
[M]- 1013.2777 288.7
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