CID 439313

Formyl coenzyme a

Structural Information

Molecular Formula
C22H36N7O17P3S
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(C(=O)NCCC(=O)NCCSC=O)O
InChI
InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17?,21-/m1/s1
InChIKey
SXMOKYXNAPLNCW-BWGWEBPHSA-N
Compound name
S-[2-[3-[[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] methanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

386
Patents

795.1101 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.11738 248.8
[M+Na]+ 818.09932 253.5
[M-H]- 794.10282 246.9
[M+NH4]+ 813.14392 249.4
[M+K]+ 834.07326 248.3
[M+H-H2O]+ 778.10736 233.3
[M+HCOO]- 840.10830 250.8
[M+CH3COO]- 854.12395 254.3
[M+Na-2H]- 816.08477 249.6
[M]+ 795.10955 248.8
[M]- 795.11065 248.8
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

No patent data available for this compound.