CID 126961083

Opc6-3-hydroxyacyl-coa

Structural Information

Molecular Formula
C37H60N7O19P3S
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)CCC[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/C37H60N7O19P3S/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/h5-6,20-24,26,30-32,36,45,49-50H,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-,23-,24-,26+,30+,31+,32-,36+/m0/s1
InChIKey
OMDQVIUYDJAWHX-QHZCMHFTSA-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-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

1031.2877 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.2950 290.1
[M+Na]+ 1054.2769 294.4
[M-H]- 1030.2804 291.5
[M+NH4]+ 1049.3215 291.3
[M+K]+ 1070.2509 291.0
[M+H-H2O]+ 1014.2850 273.0
[M+HCOO]- 1076.2859 291.6
[M+CH3COO]- 1090.3016 294.0
[M+Na-2H]- 1052.2624 293.2
[M]+ 1031.2872 292.0
[M]- 1031.2882 292.0
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.