CID 4155678

2-(hydroxymethyl)-6-[(3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl)methoxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C19H28O11
SMILES
C1=CC=C(C=C1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2
InChIKey
LLEMMFPELBNINR-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[(3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl)methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

432.16315 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17043 198.1
[M+Na]+ 455.15237 199.7
[M-H]- 431.15587 199.4
[M+NH4]+ 450.19697 199.9
[M+K]+ 471.12631 200.3
[M+H-H2O]+ 415.16041 189.4
[M+HCOO]- 477.16135 202.5
[M+CH3COO]- 491.17700 217.5
[M+Na-2H]- 453.13782 194.7
[M]+ 432.16260 196.2
[M]- 432.16370 196.2
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