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
2
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]+ 950.216806 270.9
[M+Na]+ 972.198748 273.9
[M-H]- 948.202254 272.4
[M+NH4]+ 967.243353 271.9
[M+K]+ 988.172688 267.6
[M+H-H2O]+ 932.206790 253.9
[M+HCOO]- 994.207731 272.7
[M+CH3COO]- 1008.223381 275.6
[M+Na-2H]- 970.184196 277.8
[M]+ 949.20898142 275.8
[M]- 949.21007858 275.8
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.