CID 114777

3,4,6-trihydroxy-1,8-bis[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-chromen-2-yl]benzo[7]annulen-5-one

Structural Information

Molecular Formula
C29H24O12
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O
InChI
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
InChIKey
IPMYMEWFZKHGAX-ZKSIBHASSA-N
Compound name
3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

475
References

11644
Patents

564.1268 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.13408 222.7
[M+Na]+ 587.11602 223.2
[M-H]- 563.11952 216.2
[M+NH4]+ 582.16062 221.8
[M+K]+ 603.08996 209.1
[M+H-H2O]+ 547.12406 208.9
[M+HCOO]- 609.12500 224.0
[M+CH3COO]- 623.14065 228.2
[M+Na-2H]- 585.10147 239.7
[M]+ 564.12625 234.8
[M]- 564.12735 234.8
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

No patent data available for this compound.