CID 73156136

Gnemonol a

Structural Information

Molecular Formula
C42H32O10
SMILES
C1C(C2=C(C=C(C=C2O)O)C3C(OC4=C3C1=C5C(C(OC5=C4)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C(C=C9)O)O
InChI
InChI=1S/C42H32O10/c43-22-5-1-19(2-6-22)41-36(21-11-25(46)13-26(47)12-21)38-31-17-29(28-10-9-24(45)15-32(28)49)37-30(14-27(48)16-33(37)50)40-39(31)35(18-34(38)51-41)52-42(40)20-3-7-23(44)8-4-20/h1-16,18,29,36,40-50H,17H2
InChIKey
UEEKKINQMNKIGR-UHFFFAOYSA-N
Compound name
18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,6.08,20.012,17]icosa-1,6,8(20),12(17),13,15-hexaene-14,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.1995 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.20678 250.0
[M+Na]+ 719.18872 254.8
[M-H]- 695.19222 248.6
[M+NH4]+ 714.23332 252.0
[M+K]+ 735.16266 245.5
[M+H-H2O]+ 679.19676 234.8
[M+HCOO]- 741.19770 253.4
[M+CH3COO]- 755.21335 256.8
[M+Na-2H]- 717.17417 261.4
[M]+ 696.19895 271.6
[M]- 696.20005 271.6
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.