CID 21721848

Schembl11134048

Structural Information

Molecular Formula
C35H30O11
SMILES
CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O
InChI
InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29?,31-/m0/s1
InChIKey
ZEZOBFSLMMTYFF-IQVZPWRYSA-N
Compound name
2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

626.17883 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.18611 249.3
[M+Na]+ 649.16805 247.8
[M-H]- 625.17155 238.3
[M+NH4]+ 644.21265 242.6
[M+K]+ 665.14199 251.7
[M+H-H2O]+ 609.17609 236.7
[M+HCOO]- 671.17703 244.4
[M+CH3COO]- 685.19268 248.3
[M+Na-2H]- 647.15350 262.2
[M]+ 626.17828 260.9
[M]- 626.17938 260.9
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