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

458
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

patents stripe