CID 444879

Amidocarboxymethyldethia coenzyme *a

Structural Information

Molecular Formula
C23H39N8O17P3
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)NCCCC(=O)N)O
InChI
InChI=1S/C23H39N8O17P3/c1-23(2,18(35)21(36)27-7-5-14(33)26-6-3-4-13(24)32)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H2,24,32)(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1
InChIKey
RMWCNISNSABOOL-GRFIIANRSA-N
Compound name
[[(3R)-4-[[3-[(4-amino-4-oxobutyl)amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

792.1646 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.17188 246.4
[M+Na]+ 815.15382 248.1
[M-H]- 791.15732 244.4
[M+NH4]+ 810.19842 246.1
[M+K]+ 831.12776 245.8
[M+H-H2O]+ 775.16186 229.3
[M+HCOO]- 837.16280 247.5
[M+CH3COO]- 851.17845 251.0
[M+Na-2H]- 813.13927 250.5
[M]+ 792.16405 243.9
[M]- 792.16515 243.9
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