CID 513528

Chembl97705

Structural Information

Molecular Formula
C31H50N4O11
SMILES
CCCCCCCCCCCCCCNC(=O)C1=C[C@@H]([C@@H]([C@H](O1)O[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C31H50N4O11/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-33-28(41)20-18-19(36)22(38)30(44-20)46-26(27(32)40)25-24(43-2)23(39)29(45-25)35-17-15-21(37)34-31(35)42/h15,17-19,22-26,29-30,36,38-39H,3-14,16H2,1-2H3,(H2,32,40)(H,33,41)(H,34,37,42)/t19-,22-,23+,24-,25-,26+,29+,30+/m0/s1
InChIKey
FZNKZWRXRXXUFG-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]-3,4-dihydroxy-N-tetradecyl-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.3476 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.35488 250.9
[M+Na]+ 677.33682 252.1
[M-H]- 653.34032 245.6
[M+NH4]+ 672.38142 250.9
[M+K]+ 693.31076 248.9
[M+H-H2O]+ 637.34486 236.6
[M+HCOO]- 699.34580 252.3
[M+CH3COO]- 713.36145 272.7
[M+Na-2H]- 675.32227 268.5
[M]+ 654.34705 261.8
[M]- 654.34815 261.8
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

No patent data available for this compound.