CID 503981

(2r,3r,4r,5s)-2-(hydroxymethyl)-1-[10-[(2r,3r,4r,5s)-3,4,5-trihydroxy-2-(hydroxymethyl)-1-piperidyl]decyl]piperidine-3,4,5-triol

Structural Information

Molecular Formula
C22H44N2O8
SMILES
C1[C@@H]([C@H]([C@@H]([C@H](N1CCCCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CO)O)O)O
InChI
InChI=1S/C22H44N2O8/c25-13-15-19(29)21(31)17(27)11-23(15)9-7-5-3-1-2-4-6-8-10-24-12-18(28)22(32)20(30)16(24)14-26/h15-22,25-32H,1-14H2/t15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKey
JGHMYHIWMLQPCG-NBWOUMIXSA-N
Compound name
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[10-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]decyl]piperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.30975 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.31703 215.9
[M+Na]+ 487.29897 215.2
[M-H]- 463.30247 207.4
[M+NH4]+ 482.34357 216.6
[M+K]+ 503.27291 210.4
[M+H-H2O]+ 447.30701 207.8
[M+HCOO]- 509.30795 215.4
[M+CH3COO]- 523.32360 224.5
[M+Na-2H]- 485.28442 206.2
[M]+ 464.30920 210.9
[M]- 464.31030 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.