CID 165413790

(1r,10r,11r,15r)-7-[(2r,3s,4s)-3,7-dihydroxy-2-(4-hydroxyphenyl)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
C29H26O10
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
InChI
InChI=1S/C29H26O10/c1-29-17(10-22(34)39-29)28-21(38-29)9-16-18(32)11-19(33)24(27(16)37-28)23-15-7-6-14(31)8-20(15)36-26(25(23)35)12-2-4-13(30)5-3-12/h2-8,11,17,21,23,25-26,28,30-33,35H,9-10H2,1H3/t17-,21-,23+,25+,26-,28-,29-/m1/s1
InChIKey
NXBJQQDESGSSGC-FMMNFFTCSA-N
Compound name
(1R,10R,11R,15R)-7-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-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

534.1526 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.15988 219.4
[M+Na]+ 557.14182 226.3
[M-H]- 533.14532 229.8
[M+NH4]+ 552.18642 225.4
[M+K]+ 573.11576 226.9
[M+H-H2O]+ 517.14986 214.1
[M+HCOO]- 579.15080 221.0
[M+CH3COO]- 593.16645 226.0
[M+Na-2H]- 555.12727 217.2
[M]+ 534.15205 222.2
[M]- 534.15315 222.2
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.