CID 24828120

Chebi:145936

Structural Information

Molecular Formula
C30H53NO17
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OCCCCCCCCC(=O)OC)CO)CO)O)O)O)O)O
InChI
InChI=1S/C30H53NO17/c1-14-20(36)23(39)25(41)29(44-14)48-27-24(40)21(37)16(12-32)45-30(27)47-26-17(13-33)46-28(19(22(26)38)31-15(2)34)43-11-9-7-5-4-6-8-10-18(35)42-3/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/t14-,16+,17+,19+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-/m0/s1
InChIKey
RFCJRSPWDJBDOC-JZBPMIOASA-N
Compound name
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.33136 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.33864 252.5
[M+Na]+ 722.32058 252.3
[M+NH4]+ 717.36518 252.1
[M+K]+ 738.29452 255.3
[M-H]- 698.32408 245.1
[M+Na-2H]- 720.30603 271.6
[M]+ 699.33081 250.3
[M]- 699.33191 250.3
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.