CID 11966221

(r)-phenyllactoyl-coa(4-)

Structural Information

Molecular Formula
C30H44N7O18P3S
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=CC=C4)O)O
InChI
InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24+,28-/m1/s1
InChIKey
FKMUDVUPQINOSF-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-phenylpropanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

915.16766 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.17494 270.1
[M+Na]+ 938.15688 278.8
[M+NH4]+ 933.20148 275.1
[M+K]+ 954.13082 273.7
[M-H]- 914.16038 269.7
[M+Na-2H]- 936.14233 276.5
[M]+ 915.16711 273.6
[M]- 915.16821 273.6
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

patents stripe