CID 3068765

Adiposin 2

Structural Information

Molecular Formula
C25H43NO19
SMILES
C1=C([C@H]([C@@H]([C@H]([C@H]1N[C@H]2[C@@H]([C@H]([C@@H](OC2CO)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O)O)CO
InChI
InChI=1S/C25H43NO19/c27-2-7-1-8(15(35)18(38)14(7)34)26-13-11(5-30)42-24(20(40)17(13)37)45-23-12(6-31)43-25(21(41)19(23)39)44-22(10(33)4-29)16(36)9(32)3-28/h1,3,8-27,29-41H,2,4-6H2/t8-,9-,10+,11?,12+,13+,14+,15-,16+,17-,18-,19+,20+,21+,22+,23+,24-,25+/m0/s1
InChIKey
SWCIZDWVIVXZIC-WJCGAKIDSA-N
Compound name
(2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

661.2429 Da
Monoisotopic Mass

-9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.25018 236.4
[M+Na]+ 684.23212 237.6
[M+NH4]+ 679.27672 237.5
[M+K]+ 700.20606 240.5
[M-H]- 660.23562 230.5
[M+Na-2H]- 682.21757 257.3
[M]+ 661.24235 235.6
[M]- 661.24345 235.6
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