CID 14187657

Amorin

Structural Information

Molecular Formula
C30H32O6
SMILES
CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC5=C(C(=C4)O)OC(C=C5)(C)C)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C30H32O6/c1-16(2)7-8-20-27-19(10-12-30(5,6)36-27)25(33)24-21(31)15-23(34-28(20)24)18-13-17-9-11-29(3,4)35-26(17)22(32)14-18/h7,9-14,23,32-33H,8,15H2,1-6H3
InChIKey
HRNLTDFVEVHLFF-UHFFFAOYSA-N
Compound name
5-hydroxy-8-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

334
Patents

488.21988 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.22716 222.6
[M+Na]+ 511.20910 231.2
[M-H]- 487.21260 231.0
[M+NH4]+ 506.25370 231.9
[M+K]+ 527.18304 229.7
[M+H-H2O]+ 471.21714 212.3
[M+HCOO]- 533.21808 228.3
[M+CH3COO]- 547.23373 229.9
[M+Na-2H]- 509.19455 223.1
[M]+ 488.21933 226.5
[M]- 488.22043 226.5
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

No patent data available for this compound.