CID 3068764

Diposin 1

Structural Information

Molecular Formula
C19H33NO14
SMILES
C1=C([C@H]([C@@H]([C@H]([C@H]1N[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)CO
InChI
InChI=1S/C19H33NO14/c21-2-6-1-7(13(28)16(31)12(6)27)20-11-10(5-24)33-19(17(32)15(11)30)34-18(9(26)4-23)14(29)8(25)3-22/h1,3,7-21,23-32H,2,4-5H2/t7-,8-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18+,19+/m0/s1
InChIKey
GDEQRGXFOXVCHI-LCUBOTEESA-N
Compound name
(2R,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

499.1901 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.19738 207.8
[M+Na]+ 522.17932 207.7
[M-H]- 498.18282 202.9
[M+NH4]+ 517.22392 207.6
[M+K]+ 538.15326 206.4
[M+H-H2O]+ 482.18736 194.9
[M+HCOO]- 544.18830 210.0
[M+CH3COO]- 558.20395 232.6
[M+Na-2H]- 520.16477 233.1
[M]+ 499.18955 212.9
[M]- 499.19065 212.9
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