CID 134820299

(r)-3-(indol-3-yl)lactoyl-coa

Structural Information

Molecular Formula
C32H45N8O18P3S
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=CNC5=CC=CC=C54)O)O
InChI
InChI=1S/C32H45N8O18P3S/c1-32(2,26(44)29(45)35-8-7-22(42)34-9-10-62-31(46)20(41)11-17-12-36-19-6-4-3-5-18(17)19)14-55-61(52,53)58-60(50,51)54-13-21-25(57-59(47,48)49)24(43)30(56-21)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,12,15-16,20-21,24-26,30,36,41,43-44H,7-11,13-14H2,1-2H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/t20-,21-,24-,25-,26+,30-/m1/s1
InChIKey
MPWARWLZAPSVRG-MCIGHZANSA-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-(1H-indol-3-yl)propanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.1785 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.18578 276.5
[M+Na]+ 977.16772 282.9
[M-H]- 953.17122 276.7
[M+NH4]+ 972.21232 278.3
[M+K]+ 993.14166 278.7
[M+H-H2O]+ 937.17576 258.8
[M+HCOO]- 999.17670 278.8
[M+CH3COO]- 1013.1924 281.4
[M+Na-2H]- 975.15317 274.4
[M]+ 954.17795 285.0
[M]- 954.17905 285.0
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

No patent data available for this compound.