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]+ 863.20288 271.8
[M+Na]+ 885.18482 273.9
[M-H]- 861.18832 278.3
[M+NH4]+ 880.22942 275.3
[M+K]+ 901.15876 265.1
[M+H-H2O]+ 845.19286 254.9
[M+HCOO]- 907.19380 276.3
[M+CH3COO]- 921.20945 279.2
[M+Na-2H]- 883.17027 297.6
[M]+ 862.19505 301.0
[M]- 862.19615 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