CID 163088345

(1r,5r,6r,13s,21r)-13-(3,4-dihydroxy-5-methylphenyl)-5-(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

Structural Information

Molecular Formula
C31H26O12
SMILES
CC1=CC(=CC(=C1O)O)[C@]23[C@@H]([C@H](C4=C(C=C(C=C4O2)O)O)C5=C(O3)C=C(C6=C5O[C@@H]([C@@H](C6)O)C7=CC(=C(C=C7)O)O)O)O
InChI
InChI=1S/C31H26O12/c1-11-4-13(6-20(37)27(11)39)31-30(40)26(24-19(36)7-14(32)8-22(24)42-31)25-23(43-31)10-17(34)15-9-21(38)28(41-29(15)25)12-2-3-16(33)18(35)5-12/h2-8,10,21,26,28,30,32-40H,9H2,1H3/t21-,26-,28-,30-,31+/m1/s1
InChIKey
DWMJRBXZWVVPDB-UYVQOXPASA-N
Compound name
(1R,5R,6R,13S,21R)-13-(3,4-dihydroxy-5-methylphenyl)-5-(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.14246 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.14974 230.9
[M+Na]+ 613.13168 237.0
[M-H]- 589.13518 227.0
[M+NH4]+ 608.17628 233.6
[M+K]+ 629.10562 232.9
[M+H-H2O]+ 573.13972 224.8
[M+HCOO]- 635.14066 235.7
[M+CH3COO]- 649.15631 239.7
[M+Na-2H]- 611.11713 252.7
[M]+ 590.14191 248.5
[M]- 590.14301 248.5
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.