CID 44257481

9-o-methylglyceofuran

Structural Information

Molecular Formula
C21H20O6
SMILES
CC(C)(C1=CC2=CC3=C(C=C2O1)OCC4(C3OC5=C4C=CC(=C5)OC)O)O
InChI
InChI=1S/C21H20O6/c1-20(2,22)18-7-11-6-13-16(9-15(11)26-18)25-10-21(23)14-5-4-12(24-3)8-17(14)27-19(13)21/h4-9,19,22-23H,10H2,1-3H3
InChIKey
XRYDGCQYNMEJEL-UHFFFAOYSA-N
Compound name
6-(2-hydroxypropan-2-yl)-17-methoxy-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-13-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

368.12598 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.133256 182.3
[M+Na]+ 391.115198 193.1
[M-H]- 367.118704 190.2
[M+NH4]+ 386.159803 199.4
[M+K]+ 407.089138 192.2
[M+H-H2O]+ 351.123240 178.7
[M+HCOO]- 413.124181 195.1
[M+CH3COO]- 427.139831 194.1
[M+Na-2H]- 389.100646 189.5
[M]+ 368.12543142 190.4
[M]- 368.12652858 190.4
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