CID 155920206

Dsmp

Structural Information

Molecular Formula
C14H19N6O10P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)N)N[C@@H](CC(=O)O)C(=O)O)COP(=O)(O)O)O
InChI
InChI=1S/C14H19N6O10P/c15-14-18-11(17-5(13(24)25)1-9(22)23)10-12(19-14)20(4-16-10)8-2-6(21)7(30-8)3-29-31(26,27)28/h4-8,21H,1-3H2,(H,22,23)(H,24,25)(H2,26,27,28)(H3,15,17,18,19)/t5-,6-,7+,8+/m0/s1
InChIKey
GOIAPHWMMMFKRU-RULNZFCNSA-N
Compound name
(2S)-2-[[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

462.09003 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.09731 199.8
[M+Na]+ 485.07925 202.3
[M-H]- 461.08275 193.0
[M+NH4]+ 480.12385 199.5
[M+K]+ 501.05319 201.6
[M+H-H2O]+ 445.08729 183.6
[M+HCOO]- 507.08823 201.9
[M+CH3COO]- 521.10388 228.9
[M+Na-2H]- 483.06470 201.4
[M]+ 462.08948 205.3
[M]- 462.09058 205.3
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.