CID 513569

Chembl318123

Structural Information

Molecular Formula
C30H32N4O12
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)NC3=CC=CC=C3OCC4=CC=CC=C4)O)O)N5C=CC(=O)NC5=O)O
InChI
InChI=1S/C30H32N4O12/c1-42-23-22(38)28(34-12-11-20(36)33-30(34)41)45-24(23)25(26(31)39)46-29-21(37)17(35)13-19(44-29)27(40)32-16-9-5-6-10-18(16)43-14-15-7-3-2-4-8-15/h2-13,17,21-25,28-29,35,37-38H,14H2,1H3,(H2,31,39)(H,32,40)(H,33,36,41)/t17-,21-,22+,23-,24-,25+,28+,29+/m0/s1
InChIKey
OALWJMNUQVEPNS-PKQJZBECSA-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-(2-phenylmethoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.20166 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.20894 243.9
[M+Na]+ 663.19088 247.7
[M-H]- 639.19438 241.2
[M+NH4]+ 658.23548 245.6
[M+K]+ 679.16482 243.6
[M+H-H2O]+ 623.19892 228.1
[M+HCOO]- 685.19986 247.1
[M+CH3COO]- 699.21551 250.8
[M+Na-2H]- 661.17633 261.2
[M]+ 640.20111 263.5
[M]- 640.20221 263.5
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

No patent data available for this compound.