CID 5481976

8-(1,1-dimethyl-propyl)-3,5,7,8'-tetrahydroxy-2',2'-dimethyl-5'-(3-methyl-but-2-enyl)-3',4'-dihydro-2'h-[2,6']bi[1-benzopyranyl]-4-one

Structural Information

Molecular Formula
C30H36O7
SMILES
CCC(C)(C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C4C(=C3CC=C(C)C)CCC(O4)(C)C)O)O)O
InChI
InChI=1S/C30H36O7/c1-8-29(4,5)23-20(32)14-19(31)22-24(34)25(35)27(36-28(22)23)18-13-21(33)26-17(11-12-30(6,7)37-26)16(18)10-9-15(2)3/h9,13-14,31-33,35H,8,10-12H2,1-7H3
InChIKey
RCJFELPRTNNLMF-UHFFFAOYSA-N
Compound name
3,5,7-trihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-8-(2-methylbutan-2-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.2461 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.25338 227.7
[M+Na]+ 531.23532 235.4
[M-H]- 507.23882 232.8
[M+NH4]+ 526.27992 233.9
[M+K]+ 547.20926 233.4
[M+H-H2O]+ 491.24336 219.8
[M+HCOO]- 553.24430 233.3
[M+CH3COO]- 567.25995 245.3
[M+Na-2H]- 529.22077 226.5
[M]+ 508.24555 233.0
[M]- 508.24665 233.0
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.