CID 122706660

(3r)-hydroxy-undecanoyl-coa

Structural Information

Molecular Formula
C32H56N7O18P3S
SMILES
CCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O
InChI
InChI=1S/C32H56N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h18-21,25-27,31,40,43-44H,4-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/t20-,21-,25-,26-,27+,31-/m1/s1
InChIKey
JIOGXINZSOQEGE-MAWALYKISA-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] (3R)-3-hydroxyundecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

951.26154 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.26882 280.4
[M+Na]+ 974.25076 284.3
[M-H]- 950.25426 280.0
[M+NH4]+ 969.29536 281.0
[M+K]+ 990.22470 277.9
[M+H-H2O]+ 934.25880 263.5
[M+HCOO]- 996.25974 281.6
[M+CH3COO]- 1010.2754 284.3
[M+Na-2H]- 972.23621 284.7
[M]+ 951.26099 282.6
[M]- 951.26209 282.6
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.