CID 378631

Nsc661423

Structural Information

Molecular Formula
C43H32O14S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2C3C(OC2C(C4=CC(=C5C(=C4O)C(=O)C6=CC=CC=C6C5=O)O)C7=CC(=C8C(=C7O)C(=O)C9=CC=CC=C9C8=O)O)OC(O3)(C)C
InChI
InChI=1S/C43H32O14S/c1-18-12-14-19(15-13-18)58(52,53)57-40-39(54-42-41(40)55-43(2,3)56-42)28(24-16-26(44)29-31(37(24)50)35(48)22-10-6-4-8-20(22)33(29)46)25-17-27(45)30-32(38(25)51)36(49)23-11-7-5-9-21(23)34(30)47/h4-17,28,39-42,44-45,50-51H,1-3H3
InChIKey
DSIZGKXYNDXBHZ-UHFFFAOYSA-N
Compound name
[5-[bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.1513 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.15858 269.7
[M+Na]+ 827.14052 279.7
[M-H]- 803.14402 273.7
[M+NH4]+ 822.18512 275.6
[M+K]+ 843.11446 275.7
[M+H-H2O]+ 787.14856 262.5
[M+HCOO]- 849.14950 276.6
[M+CH3COO]- 863.16515 279.6
[M+Na-2H]- 825.12597 284.9
[M]+ 804.15075 297.4
[M]- 804.15185 297.4
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.