CID 44145070

Einecs 280-163-4

Structural Information

Molecular Formula
C32H30N2O8S2
SMILES
CCC1=CC(=C(C(=C1)S(=O)(=O)O)C)NC2=C3C(=C(C=C2)NC4=C(C(=CC(=C4)CC)S(=O)(=O)O)C)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C32H30N2O8S2/c1-5-19-13-25(17(3)27(15-19)43(37,38)39)33-23-11-12-24(30-29(23)31(35)21-9-7-8-10-22(21)32(30)36)34-26-14-20(6-2)16-28(18(26)4)44(40,41)42/h7-16,33-34H,5-6H2,1-4H3,(H,37,38,39)(H,40,41,42)
InChIKey
GNWYPHUXQQPBFI-UHFFFAOYSA-N
Compound name
5-ethyl-3-[[4-(5-ethyl-2-methyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-2-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]+ 635.15163 244.8
[M+Na]+ 657.13357 249.7
[M-H]- 633.13707 251.4
[M+NH4]+ 652.17817 245.8
[M+K]+ 673.10751 244.4
[M+H-H2O]+ 617.14161 234.9
[M+HCOO]- 679.14255 249.0
[M+CH3COO]- 693.15820 269.0
[M+Na-2H]- 655.11902 249.4
[M]+ 634.14380 251.5
[M]- 634.14490 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.