CID 71768109

Ara3-hyp

Structural Information

Molecular Formula
C20H33NO15
SMILES
C1[C@@H](CN[C@@H]1C(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O
InChI
InChI=1S/C20H33NO15/c22-3-8-11(25)14(28)18(32-8)35-16-13(27)10(5-24)34-20(16)36-15-12(26)9(4-23)33-19(15)31-6-1-7(17(29)30)21-2-6/h6-16,18-28H,1-5H2,(H,29,30)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,18+,19-,20+/m0/s1
InChIKey
FLSWFDOLGDBPBF-MKAUJSBJSA-N
Compound name
(2S,4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

527.185 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.19228 221.5
[M+Na]+ 550.17422 221.1
[M-H]- 526.17772 217.5
[M+NH4]+ 545.21882 221.4
[M+K]+ 566.14816 235.9
[M+H-H2O]+ 510.18226 212.2
[M+HCOO]- 572.18320 223.3
[M+CH3COO]- 586.19885 227.5
[M+Na-2H]- 548.15967 226.7
[M]+ 527.18445 214.4
[M]- 527.18555 214.4
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

patents stripe