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 277.3
[M+Na]+ 968.13107 282.3
[M-H]- 944.13457 278.2
[M+NH4]+ 963.17567 278.6
[M+K]+ 984.10501 276.4
[M+H-H2O]+ 928.13911 261.0
[M+HCOO]- 990.14005 279.3
[M+CH3COO]- 1004.1557 282.0
[M+Na-2H]- 966.11652 282.0
[M]+ 945.14130 280.4
[M]- 945.14240 280.4
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