CID 122706234

3-hydroxy, 6e-tridecenoyl-coa

Structural Information

Molecular Formula
C34H58N7O18P3S
SMILES
CCCCCC/C=C/CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C34H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-23,27-29,33,42,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/b10-9+/t22-,23-,27-,28-,29+,33-/m1/s1
InChIKey
ADZJVTNIXNSNGU-OVQIFRBASA-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,3R)-3-hydroxytridec-6-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

977.27716 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.28444 284.7
[M+Na]+ 1000.2664 288.5
[M-H]- 976.26988 284.5
[M+NH4]+ 995.31098 285.2
[M+K]+ 1016.2403 281.9
[M+H-H2O]+ 960.27442 267.6
[M+HCOO]- 1022.2754 285.8
[M+CH3COO]- 1036.2910 288.4
[M+Na-2H]- 998.25183 289.1
[M]+ 977.27661 286.9
[M]- 977.27771 286.9
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.