CID 126961153

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

Structural Information

Molecular Formula
C39H64N7O19P3S
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCC[C@@H](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)O
InChI
InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,25-,26-,28+,32+,33+,34-,38+/m0/s1
InChIKey
PDDHCVXPABQISO-XJJFHSEKSA-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] (3S)-3-hydroxy-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1059.3191 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.3264 296.5
[M+Na]+ 1082.3083 300.8
[M-H]- 1058.3118 297.9
[M+NH4]+ 1077.3529 297.6
[M+K]+ 1098.2823 297.2
[M+H-H2O]+ 1042.3164 279.2
[M+HCOO]- 1104.3173 297.8
[M+CH3COO]- 1118.3330 300.1
[M+Na-2H]- 1080.2938 299.8
[M]+ 1059.3186 298.4
[M]- 1059.3196 298.4
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

No patent data available for this compound.