CID 134820386

(r)-3-(4-hydroxyphenyl)lactoyl-coa

Structural Information

Molecular Formula
C30H44N7O19P3S
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@@H](CC4=CC=C(C=C4)O)O)O
InChI
InChI=1S/C30H44N7O19P3S/c1-30(2,24(42)27(43)33-8-7-20(40)32-9-10-60-29(44)18(39)11-16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-23(55-57(45,46)47)22(41)28(54-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,18-19,22-24,28,38-39,41-42H,7-13H2,1-2H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t18-,19-,22-,23-,24+,28-/m1/s1
InChIKey
GIITZIBVBMYMGJ-NHZRKUKBSA-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] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

931.16254 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.16982 272.9
[M+Na]+ 954.15176 277.9
[M-H]- 930.15526 273.9
[M+NH4]+ 949.19636 274.4
[M+K]+ 970.12570 271.8
[M+H-H2O]+ 914.15980 255.7
[M+HCOO]- 976.16074 275.1
[M+CH3COO]- 990.17639 278.0
[M+Na-2H]- 952.13721 277.8
[M]+ 931.16199 278.8
[M]- 931.16309 278.8
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.