CID 135911936

Gmp-n-epsilon-(n-alpha-acetyl lysine methyl ester) 5'-phosphoramidate

Structural Information

Molecular Formula
C19H30N7O10P
SMILES
CC(=O)N[C@@H](CCCCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O)C(=O)OC
InChI
InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/t10-,11+,13+,14+,17+/m0/s1
InChIKey
CFNHKQLBSCCNGG-YRGUDCOPSA-N
Compound name
N-[(5S)-5-acetamido-6-methoxy-6-oxohexyl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

547.1792 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.18648 218.7
[M+Na]+ 570.16842 220.9
[M-H]- 546.17192 212.2
[M+NH4]+ 565.21302 218.3
[M+K]+ 586.14236 219.9
[M+H-H2O]+ 530.17646 202.1
[M+HCOO]- 592.17740 220.3
[M+CH3COO]- 606.19305 250.1
[M+Na-2H]- 568.15387 222.7
[M]+ 547.17865 226.1
[M]- 547.17975 226.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.