CID 513550

Chembl94264

Structural Information

Molecular Formula
C27H34N4O14
SMILES
CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)NCC3=CC(=C(C(=C3)OC)OC)OC)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C27H34N4O14/c1-39-13-7-11(8-14(40-2)19(13)41-3)10-29-24(37)15-9-12(32)17(34)26(43-15)45-22(23(28)36)21-20(42-4)18(35)25(44-21)31-6-5-16(33)30-27(31)38/h5-9,12,17-18,20-22,25-26,32,34-35H,10H2,1-4H3,(H2,28,36)(H,29,37)(H,30,33,38)/t12-,17-,18+,20-,21-,22+,25+,26+/m0/s1
InChIKey
BDCRIIBZGMFGRM-GBZZWEFCSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

638.20715 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.21443 243.7
[M+Na]+ 661.19637 245.9
[M-H]- 637.19987 240.2
[M+NH4]+ 656.24097 244.6
[M+K]+ 677.17031 241.8
[M+H-H2O]+ 621.20441 230.2
[M+HCOO]- 683.20535 246.1
[M+CH3COO]- 697.22100 249.9
[M+Na-2H]- 659.18182 261.3
[M]+ 638.20660 257.5
[M]- 638.20770 257.5
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