CID 49867291

5-mercaptoethanol-2-decenoyl-coenzyme a

Structural Information

Molecular Formula
C33H55N7O18P3S2
SMILES
CCCCC[C@@H](C/C=C/C(=O)SCCNC(=O)CCN[C@@H](C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)[N+]2=CNC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)SCC=O
InChI
InChI=1S/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31+,32+/m0/s1
InChIKey
IJSMUHMCIYOVMM-UAQBTBCQSA-O
Compound name
S-[2-[3-[[(1R)-4-[[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1-hydroxy-3,3-dimethyl-2-oxobutyl]amino]propanoylamino]ethyl] (E,5S)-5-(2-oxoethylsulfanyl)dec-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.22577 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.23305 280.6
[M+Na]+ 1017.2150 288.5
[M-H]- 993.21849 280.8
[M+NH4]+ 1012.2596 283.6
[M+K]+ 1033.1889 280.3
[M+H-H2O]+ 977.22303 266.6
[M+HCOO]- 1039.2240 284.2
[M+CH3COO]- 1053.2396 286.8
[M+Na-2H]- 1015.2004 288.9
[M]+ 994.22522 300.1
[M]- 994.22632 300.1
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.