CID 9543403

(2z)-5-carboxy-2-sulfanylpent-2-enoyl-coa

Structural Information

Molecular Formula
C26H40N7O19P3S2
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)/C(=C/CC(=O)O)/S)O
InChI
InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b14-3-
InChIKey
YQHFBNOCNNLEAS-BNNQUZSASA-N
Compound name
(Z)-5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxo-4-sulfanylpent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

911.10333 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.11061 264.6
[M+Na]+ 934.09255 273.7
[M+NH4]+ 929.13715 269.7
[M+K]+ 950.06649 267.9
[M-H]- 910.09605 263.9
[M+Na-2H]- 932.07800 273.9
[M]+ 911.10278 268.1
[M]- 911.10388 268.1
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.