CID 513553

Chembl97403

Structural Information

Molecular Formula
C28H30N4O11
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=CC4=CC=CC=C4C=C3)O)O)N5C=CC(=O)NC5=O)O
InChI
InChI=1S/C28H30N4O11/c1-40-21-20(36)26(32-9-8-18(34)31-28(32)39)42-22(21)23(24(29)37)43-27-19(35)16(33)11-17(41-27)25(38)30-12-13-6-7-14-4-2-3-5-15(14)10-13/h2-11,16,19-23,26-27,33,35-36H,12H2,1H3,(H2,29,37)(H,30,38)(H,31,34,39)/t16-,19-,20+,21-,22-,23+,26+,27+/m0/s1
InChIKey
RDNQKMNISNCQES-VBSJWYBQSA-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-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

598.1911 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.19838 235.1
[M+Na]+ 621.18032 238.4
[M-H]- 597.18382 231.5
[M+NH4]+ 616.22492 236.6
[M+K]+ 637.15426 235.5
[M+H-H2O]+ 581.18836 220.4
[M+HCOO]- 643.18930 238.3
[M+CH3COO]- 657.20495 242.2
[M+Na-2H]- 619.16577 252.0
[M]+ 598.19055 253.9
[M]- 598.19165 253.9
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