CID 101946475

(1r,2r,3s,4s,5r,6s)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1s,4r,5s,6s)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-d-glucopyranoside

Structural Information

Molecular Formula
C20H35NO14
SMILES
C1=C([C@H]([C@@H]([C@H]([C@H]1N[C@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)CO
InChI
InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2/t6-,7-,8+,9-,10+,11+,12-,13+,14-,15-,16-,17+,18+,19+,20-/m0/s1
InChIKey
QYKWCMVFBWGYRE-XROCGEGMSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

37
Patents

513.20575 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.21303 207.2
[M+Na]+ 536.19497 208.9
[M-H]- 512.19847 199.5
[M+NH4]+ 531.23957 206.7
[M+K]+ 552.16891 208.2
[M+H-H2O]+ 496.20301 196.7
[M+HCOO]- 558.20395 209.2
[M+CH3COO]- 572.21960 214.0
[M+Na-2H]- 534.18042 232.4
[M]+ 513.20520 206.1
[M]- 513.20630 206.1
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