CID 3085538

Benzenesulfonic acid, 2(or 5)-((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)-5(or 2)-(1-methyl-1-phenylethyl)-

Structural Information

Molecular Formula
C29H25NO7S
SMILES
CC(C)(C1=CC=CC=C1)C2=CC(=C(C=C2)OC3=C(C4=C(C(=C3)O)C(=O)[C@H]5C=CC=C[C@@H]5C4=O)N)S(=O)(=O)O
InChI
InChI=1S/C29H25NO7S/c1-29(2,16-8-4-3-5-9-16)17-12-13-21(23(14-17)38(34,35)36)37-22-15-20(31)24-25(26(22)30)28(33)19-11-7-6-10-18(19)27(24)32/h3-15,18-19,31H,30H2,1-2H3,(H,34,35,36)/t18-,19-/m0/s1
InChIKey
HQJBABOQKZBNOU-OALUTQOASA-N
Compound name
2-[[(8aS,10aS)-1-amino-4-hydroxy-9,10-dioxo-8a,10a-dihydroanthracen-2-yl]oxy]-5-(2-phenylpropan-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.1352 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.14248 222.7
[M+Na]+ 554.12442 235.7
[M+NH4]+ 549.16902 227.6
[M+K]+ 570.09836 228.3
[M-H]- 530.12792 227.2
[M+Na-2H]- 552.10987 228.9
[M]+ 531.13465 226.3
[M]- 531.13575 226.3
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.