CID 476144

Schembl11060873

Structural Information

Molecular Formula
C22H26N8O7
SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)NCC(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C22H26N8O7/c1-36-11-4-2-10(3-5-11)6-12(23)20(34)29-14-16(33)22(37-17(14)21(35)25-7-13(31)32)30-9-28-15-18(24)26-8-27-19(15)30/h2-5,8-9,12,14,16-17,22,33H,6-7,23H2,1H3,(H,25,35)(H,29,34)(H,31,32)(H2,24,26,27)/t12-,14-,16+,17-,22+/m0/s1
InChIKey
UDOZKHJBIKPSES-SJLYKQOHSA-N
Compound name
2-[[(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

514.19244 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.19972 212.0
[M+Na]+ 537.18166 214.4
[M-H]- 513.18516 217.2
[M+NH4]+ 532.22626 212.5
[M+K]+ 553.15560 214.0
[M+H-H2O]+ 497.18970 202.2
[M+HCOO]- 559.19064 226.4
[M+CH3COO]- 573.20629 251.1
[M+Na-2H]- 535.16711 230.8
[M]+ 514.19189 242.4
[M]- 514.19299 242.4
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