CID 111141

6044-30-0

Structural Information

Molecular Formula
C16H18O6
SMILES
C1=CC=C2C=C(C=CC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1
InChIKey
MWHKPYATGMFFPI-IBEHDNSVSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

41
Patents

306.11035 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11763 167.2
[M+Na]+ 329.09957 173.5
[M-H]- 305.10307 170.3
[M+NH4]+ 324.14417 179.2
[M+K]+ 345.07351 170.9
[M+H-H2O]+ 289.10761 160.2
[M+HCOO]- 351.10855 180.4
[M+CH3COO]- 365.12420 196.7
[M+Na-2H]- 327.08502 170.4
[M]+ 306.10980 165.7
[M]- 306.11090 165.7
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