CID 71448915

3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-(3-oxohexanoyl)-coa

Structural Information

Molecular Formula
C37H58N7O19P3S
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)CCCC(=O)CC(=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/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32-,36+/m0/s1
InChIKey
ADGIRVMSHGGGHU-AZVXSVFWSA-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] 3-oxo-6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1029.2721 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.2794 287.1
[M+Na]+ 1052.2613 291.5
[M-H]- 1028.2648 288.7
[M+NH4]+ 1047.3059 288.3
[M+K]+ 1068.2353 287.6
[M+H-H2O]+ 1012.2694 270.1
[M+HCOO]- 1074.2703 288.8
[M+CH3COO]- 1088.2860 291.3
[M+Na-2H]- 1050.2468 290.2
[M]+ 1029.2716 289.5
[M]- 1029.2726 289.5
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

No patent data available for this compound.