CID 91819810

2,4,6-trihydroxycinnamoyl-coa

Structural Information

Molecular Formula
C30H42N7O20P3S
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(=C(C=C4O)O)O)O
InChI
InChI=1S/C30H42N7O20P3S/c1-30(2,25(44)28(45)33-6-5-20(41)32-7-8-61-21(42)4-3-15-9-17(39)18(40)10-16(15)38)12-54-60(51,52)57-59(49,50)53-11-19-24(56-58(46,47)48)23(43)29(55-19)37-14-36-22-26(31)34-13-35-27(22)37/h3-4,9-10,13-14,19,23-25,29,38-40,43-44H,5-8,11-12H2,1-2H3,(H,32,41)(H,33,45)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/b4-3+/t19-,23-,24-,25+,29-/m1/s1
InChIKey
SYWCHDHDSJLGJL-VWNJLPARSA-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-(2,4,5-trihydroxyphenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

945.14185 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.14913 271.4
[M+Na]+ 968.13107 279.9
[M+NH4]+ 963.17567 276.5
[M+K]+ 984.10501 275.5
[M-H]- 944.13457 271.2
[M+Na-2H]- 966.11652 278.6
[M]+ 945.14130 275.0
[M]- 945.14240 275.0
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

patents stripe