CID 513541

Chembl95821

Structural Information

Molecular Formula
C31H34N4O11
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)NCC(C3=CC=CC=C3)C4=CC=CC=C4)O)O)N5C=CC(=O)NC5=O)O
InChI
InChI=1S/C31H34N4O11/c1-43-24-23(39)29(35-13-12-21(37)34-31(35)42)45-25(24)26(27(32)40)46-30-22(38)19(36)14-20(44-30)28(41)33-15-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,18-19,22-26,29-30,36,38-39H,15H2,1H3,(H2,32,40)(H,33,41)(H,34,37,42)/t19-,22-,23+,24-,25-,26+,29+,30+/m0/s1
InChIKey
WEJMHXHNNKZSFR-LTRPPTTCSA-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]-N-(2,2-diphenylethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

638.2224 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.22968 244.4
[M+Na]+ 661.21162 248.1
[M-H]- 637.21512 242.3
[M+NH4]+ 656.25622 246.4
[M+K]+ 677.18556 244.1
[M+H-H2O]+ 621.21966 227.8
[M+HCOO]- 683.22060 247.8
[M+CH3COO]- 697.23625 251.4
[M+Na-2H]- 659.19707 262.5
[M]+ 638.22185 266.8
[M]- 638.22295 266.8
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