CID 480859

Glyasperin c

Structural Information

Molecular Formula
C21H24O5
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC[C@H](C2)C3=C(C=C(C=C3)O)O)OC)C
InChI
InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3/t13-/m0/s1
InChIKey
RCZMWVKBVFOCEE-ZDUSSCGKSA-N
Compound name
4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

25
Patents

356.16238 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16966 185.6
[M+Na]+ 379.15160 192.2
[M-H]- 355.15510 190.0
[M+NH4]+ 374.19620 196.6
[M+K]+ 395.12554 188.6
[M+H-H2O]+ 339.15964 178.0
[M+HCOO]- 401.16058 199.0
[M+CH3COO]- 415.17623 212.0
[M+Na-2H]- 377.13705 185.3
[M]+ 356.16183 186.4
[M]- 356.16293 186.4
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