CID 5289039

Nitromethyldethia coenzyme a

Structural Information

Molecular Formula
C22H37N8O18P3
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)NCCC[N+](=O)[O-])O
InChI
InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15-,16-,17+,21-/m1/s1
InChIKey
PUGKTLRHGHIDCJ-GORZOVPNSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(3-nitropropylamino)-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.14386 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.15114 240.9
[M+Na]+ 817.13308 243.2
[M-H]- 793.13658 241.1
[M+NH4]+ 812.17768 242.3
[M+K]+ 833.10702 241.1
[M+H-H2O]+ 777.14112 226.3
[M+HCOO]- 839.14206 243.8
[M+CH3COO]- 853.15771 247.4
[M+Na-2H]- 815.11853 253.9
[M]+ 794.14331 250.7
[M]- 794.14441 250.7
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.