CID 162370988

(e)-2-aminocinnamoyl-coa

Structural Information

Molecular Formula
C30H43N8O17P3S
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)/C=C/C4=CC=CC=C4N)O
InChI
InChI=1S/C30H43N8O17P3S/c1-30(2,25(42)28(43)34-10-9-20(39)33-11-12-59-21(40)8-7-17-5-3-4-6-18(17)31)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-8,15-16,19,23-25,29,41-42H,9-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b8-7+/t19-,23-,24-,25+,29-/m1/s1
InChIKey
RXRIXPOZRFYPEQ-UIJMKMFPSA-N
Compound name
S-[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]ethyl] (E)-3-(2-aminophenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

912.16797 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.17525 269.1
[M+Na]+ 935.15719 277.7
[M+NH4]+ 930.20179 274.2
[M+K]+ 951.13113 272.1
[M-H]- 911.16069 268.7
[M+Na-2H]- 933.14264 275.3
[M]+ 912.16742 272.7
[M]- 912.16852 272.7
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.