CID 90657795

2,4-dihydroxycinnamoyl-coa

Structural Information

Molecular Formula
C30H42N7O19P3S
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=C(C=C(C=C4)O)O)O
InChI
InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)11-18(16)39)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23-,24-,25+,29-/m1/s1
InChIKey
PGFXNMKOJHFQIE-ZSELIEHESA-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-dihydroxyphenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

929.1469 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.15418 273.6
[M+Na]+ 952.13612 278.9
[M-H]- 928.13962 274.3
[M+NH4]+ 947.18072 275.0
[M+K]+ 968.11006 272.7
[M+H-H2O]+ 912.14416 256.9
[M+HCOO]- 974.14510 275.8
[M+CH3COO]- 988.16075 278.6
[M+Na-2H]- 950.12157 277.7
[M]+ 929.14635 277.9
[M]- 929.14745 277.9
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