CID 378632

Nsc661424

Structural Information

Molecular Formula
C40H28O14S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2C(C(OC2C(C3=CC(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)C6=CC(=C7C(=C6O)C(=O)C8=CC=CC=C8C7=O)O)O)O
InChI
InChI=1S/C40H28O14S/c1-16-10-12-17(13-11-16)55(51,52)54-39-37(49)40(50)53-38(39)26(22-14-24(41)27-29(35(22)47)33(45)20-8-4-2-6-18(20)31(27)43)23-15-25(42)28-30(36(23)48)34(46)21-9-5-3-7-19(21)32(28)44/h2-15,26,37-42,47-50H,1H3
InChIKey
XLTVPIQCSHNKCJ-UHFFFAOYSA-N
Compound name
[2-[bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]-4,5-dihydroxyoxolan-3-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.12 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.12728 264.9
[M+Na]+ 787.10922 275.7
[M-H]- 763.11272 267.6
[M+NH4]+ 782.15382 270.2
[M+K]+ 803.08316 267.1
[M+H-H2O]+ 747.11726 253.1
[M+HCOO]- 809.11820 271.4
[M+CH3COO]- 823.13385 274.6
[M+Na-2H]- 785.09467 281.5
[M]+ 764.11945 292.1
[M]- 764.12055 292.1
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.