CID 3006557

Chembl315624

Structural Information

Molecular Formula
C32H42N4O12
SMILES
CCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)[C@H](C(=O)N)O[C@@H]3[C@H]([C@H](C=C(O3)C(=O)NC4=CC=CC=C4)O)O)OC
InChI
InChI=1S/C32H42N4O12/c1-3-4-5-6-7-11-14-22(39)46-27-24(44-2)25(47-30(27)36-16-15-21(38)35-32(36)43)26(28(33)41)48-31-23(40)19(37)17-20(45-31)29(42)34-18-12-9-8-10-13-18/h8-10,12-13,15-17,19,23-27,30-31,37,40H,3-7,11,14H2,1-2H3,(H2,33,41)(H,34,42)(H,35,38,43)/t19-,23-,24+,25-,26+,27+,30+,31+/m0/s1
InChIKey
CGJIIRSASLXYFJ-ZTPTXFDLSA-N
Compound name
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-(phenylcarbamoyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

674.2799 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.28718 252.4
[M+Na]+ 697.26912 254.4
[M-H]- 673.27262 249.4
[M+NH4]+ 692.31372 253.3
[M+K]+ 713.24306 249.9
[M+H-H2O]+ 657.27716 236.7
[M+HCOO]- 719.27810 254.7
[M+CH3COO]- 733.29375 276.4
[M+Na-2H]- 695.25457 270.2
[M]+ 674.27935 269.4
[M]- 674.28045 269.4
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