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 254.6
[M+Na]+ 722.32058 252.8
[M-H]- 698.32408 248.5
[M+NH4]+ 717.36518 253.5
[M+K]+ 738.29452 251.2
[M+H-H2O]+ 682.32862 246.9
[M+HCOO]- 744.32956 255.0
[M+CH3COO]- 758.34521 278.3
[M+Na-2H]- 720.30603 281.3
[M]+ 699.33081 254.9
[M]- 699.33191 254.9
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

No patent data available for this compound.