CID 25244038

3-(4-hydroxyphenyl)-3-oxo-propionyl-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)CC(=O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)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/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1
InChIKey
OVQOJJJXNYHOPR-FUEUKBNZSA-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] 3-(4-hydroxyphenyl)-3-oxopropanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

929.1469 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.15418 270.2
[M+Na]+ 952.13612 275.3
[M-H]- 928.13962 271.5
[M+NH4]+ 947.18072 271.8
[M+K]+ 968.11006 268.7
[M+H-H2O]+ 912.14416 253.1
[M+HCOO]- 974.14510 272.6
[M+CH3COO]- 988.16075 275.5
[M+Na-2H]- 950.12157 275.1
[M]+ 929.14635 276.6
[M]- 929.14745 276.6
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.