CID 5319350

Melilotocarpan c

Structural Information

Molecular Formula
C18H18O6
SMILES
COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)OC)OC)O
InChI
InChI=1S/C18H18O6/c1-20-12-6-5-10-15-11(8-23-16(10)14(12)19)9-4-7-13(21-2)18(22-3)17(9)24-15/h4-7,11,15,19H,8H2,1-3H3
InChIKey
ITMVICNONDPRSU-UHFFFAOYSA-N
Compound name
3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

330.11035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 172.1
[M+Na]+ 353.09957 181.9
[M-H]- 329.10307 179.2
[M+NH4]+ 348.14417 188.2
[M+K]+ 369.07351 181.3
[M+H-H2O]+ 313.10761 166.1
[M+HCOO]- 375.10855 188.3
[M+CH3COO]- 389.12420 184.3
[M+Na-2H]- 351.08502 177.2
[M]+ 330.10980 179.7
[M]- 330.11090 179.7
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