CID 9543047

3-isopropenylpimelyl-coa

Structural Information

Molecular Formula
C31H50N7O19P3S
SMILES
CC(=C)C(CCCC(=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)CC(=O)O
InChI
InChI=1S/C31H50N7O19P3S/c1-17(2)18(12-21(40)41)6-5-7-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,19-,24-,25-,26+,30-/m1/s1
InChIKey
AAKIIQMDPGWYFD-IHEBCORQSA-N
Compound name
7-[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]-7-oxo-3-prop-1-en-2-ylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

949.20953 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.21681 274.3
[M+Na]+ 972.19875 283.0
[M+NH4]+ 967.24335 279.5
[M+K]+ 988.17269 277.1
[M-H]- 948.20225 274.1
[M+Na-2H]- 970.18420 281.8
[M]+ 949.20898 278.1
[M]- 949.21008 278.1
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.