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

3
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

patents stripe