CID 72193711

Trans-2-decenedioyl-coa(5-)

Structural Information

Molecular Formula
C31H50N7O19P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCC(=O)O)O
InChI
InChI=1S/C31H50N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h8,10,17-19,24-26,30,43-44H,3-7,9,11-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b10-8+/t19-,24-,25-,26+,30-/m1/s1
InChIKey
JHQDYQPTIXKJBS-KWJGNTRJSA-N
Compound name
(E)-10-[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]ethylsulfanyl]-10-oxodec-8-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

949.20953 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.21681 274.7
[M+Na]+ 972.19875 278.0
[M-H]- 948.20225 274.6
[M+NH4]+ 967.24335 275.1
[M+K]+ 988.17269 271.9
[M+H-H2O]+ 932.20679 258.0
[M+HCOO]- 994.20773 275.9
[M+CH3COO]- 1008.2234 278.8
[M+Na-2H]- 970.18420 278.9
[M]+ 949.20898 275.7
[M]- 949.21008 275.7
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.