CID 135398697

5-hydroxy-2-furoyl-coa

Structural Information

Molecular Formula
C26H38N7O19P3S
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)C4=CC=C(O4)O)O
InChI
InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1
InChIKey
IDJHMFITFRNMIE-CITAKDKDSA-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] 5-hydroxyfuran-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

5
Patents

877.1156 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.12288 262.1
[M+Na]+ 900.10482 266.9
[M-H]- 876.10832 263.1
[M+NH4]+ 895.14942 263.8
[M+K]+ 916.07876 266.0
[M+H-H2O]+ 860.11286 247.9
[M+HCOO]- 922.11380 264.7
[M+CH3COO]- 936.12945 267.8
[M+Na-2H]- 898.09027 262.8
[M]+ 877.11505 265.4
[M]- 877.11615 265.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe