CID 168265261

(1r,10r,11r,15r)-7-[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-4-yl]-4,6-dihydroxy-15-methyl-9,14,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-13-one

Structural Information

Molecular Formula
C29H26O11
SMILES
C[C@]12[C@H](CC(=O)O1)[C@@H]3[C@H](O2)CC4=C(O3)C(=C(C=C4O)O)[C@H]5[C@@H]([C@H](OC6=C5C=CC(=C6)O)C7=CC(=C(C=C7)O)O)O
InChI
InChI=1S/C29H26O11/c1-29-15(9-22(35)40-29)28-21(39-29)8-14-17(32)10-19(34)24(27(14)38-28)23-13-4-3-12(30)7-20(13)37-26(25(23)36)11-2-5-16(31)18(33)6-11/h2-7,10,15,21,23,25-26,28,30-34,36H,8-9H2,1H3/t15-,21-,23+,25+,26-,28-,29-/m1/s1
InChIKey
OFFDBWJBTMMNKA-UVFORSCQSA-N
Compound name
(1R,10R,11R,15R)-7-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,6-dihydroxy-15-methyl-9,14,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6-trien-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.1475 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.15478 232.0
[M+Na]+ 573.13672 236.4
[M-H]- 549.14022 229.8
[M+NH4]+ 568.18132 234.7
[M+K]+ 589.11066 241.5
[M+H-H2O]+ 533.14476 217.8
[M+HCOO]- 595.14570 236.6
[M+CH3COO]- 609.16135 240.6
[M+Na-2H]- 571.12217 246.9
[M]+ 550.14695 243.8
[M]- 550.14805 243.8
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.