CID 163035919

Theadibenzotropolone a

Structural Information

Molecular Formula
C50H38O21
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(C=C(C4=O)O)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC8=C(C(=C(C=C8C9C(CC1=C(C=C(C=C1O9)O)O)O)O)O)C(=O)C(=C7)O)O)O)O
InChI
InChI=1S/C50H38O21/c51-18-5-28(54)25-13-35(61)48(69-37(25)8-18)23-11-33(59)45(65)41-21(23)1-16(3-31(57)43(41)63)47-40(15-27-30(56)7-20(53)10-39(27)68-47)71-50(67)17-2-22-24(12-34(60)46(66)42(22)44(64)32(58)4-17)49-36(62)14-26-29(55)6-19(52)9-38(26)70-49/h1-12,35-36,40,47-49,51-56,59-62,65-66H,13-15H2,(H,57,63)(H,58,64)
InChIKey
LEZCABNDEPYEFZ-UHFFFAOYSA-N
Compound name
[5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulene-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

974.19055 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.19783 279.7
[M+Na]+ 997.17977 278.0
[M-H]- 973.18327 276.2
[M+NH4]+ 992.22437 278.3
[M+K]+ 1013.1537 256.7
[M+H-H2O]+ 957.18781 267.9
[M+HCOO]- 1019.1888 279.2
[M+CH3COO]- 1033.2044 281.5
[M+Na-2H]- 995.16522 294.0
[M]+ 974.19000 296.1
[M]- 974.19110 296.1
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.