CID 513527

Chembl94153

Structural Information

Molecular Formula
C29H46N4O11
SMILES
CCCCCCCCCCCCNC(=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/C29H46N4O11/c1-3-4-5-6-7-8-9-10-11-12-14-31-26(39)18-16-17(34)20(36)28(42-18)44-24(25(30)38)23-22(41-2)21(37)27(43-23)33-15-13-19(35)32-29(33)40/h13,15-17,20-24,27-28,34,36-37H,3-12,14H2,1-2H3,(H2,30,38)(H,31,39)(H,32,35,40)/t17-,20-,21+,22-,23-,24+,27+,28+/m0/s1
InChIKey
SGEDYKBVPZEYAN-ROSODZLYSA-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-dodecyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

626.3163 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.32358 245.2
[M+Na]+ 649.30552 246.3
[M-H]- 625.30902 239.8
[M+NH4]+ 644.35012 245.1
[M+K]+ 665.27946 243.3
[M+H-H2O]+ 609.31356 230.9
[M+HCOO]- 671.31450 246.6
[M+CH3COO]- 685.33015 267.2
[M+Na-2H]- 647.29097 262.5
[M]+ 626.31575 255.9
[M]- 626.31685 255.9
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