CID 53262276

3-isopropenylpimeloyl-coa

Structural Information

Molecular Formula
C31H50N7O19P3S
SMILES
CC(=C)C(CCCC(=O)O)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
InChI
InChI=1S/C31H50N7O19P3S/c1-17(2)18(6-5-7-21(40)41)12-22(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
IUBHAICAISWSAN-IHEBCORQSA-N
Compound name
5-[2-[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]-2-oxoethyl]-6-methylhept-6-enoic 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 270.9
[M+Na]+ 972.19875 273.9
[M-H]- 948.20225 272.4
[M+NH4]+ 967.24335 271.9
[M+K]+ 988.17269 267.6
[M+H-H2O]+ 932.20679 253.9
[M+HCOO]- 994.20773 272.7
[M+CH3COO]- 1008.2234 275.6
[M+Na-2H]- 970.18420 277.8
[M]+ 949.20898 275.8
[M]- 949.21008 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.