CID 72477

Chryscandin

Structural Information

Molecular Formula
C20H23N7O6
SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C20H23N7O6/c1-32-10-4-2-9(3-5-10)6-11(21)18(29)26-12-14(28)19(33-15(12)20(30)31)27-8-25-13-16(22)23-7-24-17(13)27/h2-5,7-8,11-12,14-15,19,28H,6,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)/t11-,12-,14+,15-,19+/m0/s1
InChIKey
TXYMIIPGRTXESZ-JDZCFQESSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

9
Patents

457.171 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17828 201.5
[M+Na]+ 480.16022 206.3
[M-H]- 456.16372 206.6
[M+NH4]+ 475.20482 204.8
[M+K]+ 496.13416 204.5
[M+H-H2O]+ 440.16826 191.9
[M+HCOO]- 502.16920 216.1
[M+CH3COO]- 516.18485 237.5
[M+Na-2H]- 478.14567 199.1
[M]+ 457.17045 202.2
[M]- 457.17155 202.2
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.