CID 4473289

Cinnamoyl coa

Structural Information

Molecular Formula
C30H42N7O17P3S
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=CC4=CC=CC=C4)O
InChI
InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)
InChIKey
JVNVHNHITFVWIX-UHFFFAOYSA-N
Compound name
S-[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]ethyl] 3-phenylprop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

20
References

738
Patents

897.1571 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.16438 266.4
[M+Na]+ 920.14632 272.4
[M-H]- 896.14982 266.6
[M+NH4]+ 915.19092 268.0
[M+K]+ 936.12026 265.5
[M+H-H2O]+ 880.15436 249.0
[M+HCOO]- 942.15530 268.9
[M+CH3COO]- 956.17095 272.0
[M+Na-2H]- 918.13177 269.3
[M]+ 897.15655 273.1
[M]- 897.15765 273.1
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.