CID 91668112

72749-77-0

Structural Information

Molecular Formula
C32H30N2O8S2
SMILES
CCC1=C(C(=CC(=C1)S(=O)(=O)O)C)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4C)S(=O)(=O)O)CC)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C32H30N2O8S2/c1-5-19-15-21(43(37,38)39)13-17(3)29(19)33-25-11-12-26(28-27(25)31(35)23-9-7-8-10-24(23)32(28)36)34-30-18(4)14-22(44(40,41)42)16-20(30)6-2/h7-16,33-34H,5-6H2,1-4H3,(H,37,38,39)(H,40,41,42)
InChIKey
PNWIAOYDXROTIW-UHFFFAOYSA-N
Compound name
3-ethyl-4-[[4-(2-ethyl-6-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.14435 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.151626 244.8
[M+Na]+ 657.133568 249.7
[M-H]- 633.137074 251.4
[M+NH4]+ 652.178173 245.8
[M+K]+ 673.107508 244.4
[M+H-H2O]+ 617.141610 234.9
[M+HCOO]- 679.142551 249.0
[M+CH3COO]- 693.158201 269.0
[M+Na-2H]- 655.119016 249.4
[M]+ 634.14380142 251.5
[M]- 634.14489858 251.5
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.