CID 11966125

Itaconoyl coenzyme a

Structural Information

Molecular Formula
C26H40N7O19P3S
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)CC(=C)C(=O)O)O
InChI
InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1
InChIKey
NFVGYLGSSJPRKW-CITAKDKDSA-N
Compound name
4-[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-methylidene-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

22
Patents

879.1312 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.13848 256.5
[M+Na]+ 902.12042 259.5
[M-H]- 878.12392 257.1
[M+NH4]+ 897.16502 257.3
[M+K]+ 918.09436 254.1
[M+H-H2O]+ 862.12846 240.1
[M+HCOO]- 924.12940 258.4
[M+CH3COO]- 938.14505 261.7
[M+Na-2H]- 900.10587 261.5
[M]+ 879.13065 259.6
[M]- 879.13175 259.6
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.