CID 164212

Alosenn

Structural Information

Molecular Formula
C42H38O20
SMILES
CC(C(C(=O)C(C(O)OC1=CC=CC2=C1C(=O)C3=C(C2C4C5=C(C(=CC=C5)OC(C(C(=O)C(C(C)O)O)O)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O)O)O)O
InChI
InChI=1S/C42H38O20/c1-13(43)31(47)35(51)37(53)41(59)61-23-7-3-5-17-25(19-9-15(39(55)56)11-21(45)27(19)33(49)29(17)23)26-18-6-4-8-24(62-42(60)38(54)36(52)32(48)14(2)44)30(18)34(50)28-20(26)10-16(40(57)58)12-22(28)46/h3-14,25-26,31-32,37-38,41-48,53-54,59-60H,1-2H3,(H,55,56)(H,57,58)
InChIKey
JSZGGXZBTJLSAP-UHFFFAOYSA-N
Compound name
9-[2-carboxy-4-hydroxy-10-oxo-5-(1,2,4,5-tetrahydroxy-3-oxohexoxy)-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-(1,2,4,5-tetrahydroxy-3-oxohexoxy)-9H-anthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

862.1956 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.202876 271.8
[M+Na]+ 885.184818 273.9
[M-H]- 861.188324 278.3
[M+NH4]+ 880.229423 275.3
[M+K]+ 901.158758 265.1
[M+H-H2O]+ 845.192860 254.9
[M+HCOO]- 907.193801 276.3
[M+CH3COO]- 921.209451 279.2
[M+Na-2H]- 883.170266 297.6
[M]+ 862.19505142 301.0
[M]- 862.19614858 301.0
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

patents stripe