CID 22813377

Schembl11419927

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]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCCCCC(=O)OC)NC(=O)C)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)46-30(27)47-26-19(31-15(2)34)28(45-17(13-33)22(26)38)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
QEZKYNPMOCSVNG-JZBPMIOASA-N
Compound name
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,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-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

699.33136 Da
Monoisotopic Mass

-2.2
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

patents stripe