CID 166297

2-anthracenesulfonic acid, 1-amino-9,10-dihydro-4-((4-((2-naphthalenylsulfonyl)amino)cyclohexyl)amino)-9,10-dioxo-

Structural Information

Molecular Formula
C30H27N3O7S2
SMILES
C1CC(CCC1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)NS(=O)(=O)C5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C30H27N3O7S2/c31-28-25(42(38,39)40)16-24(26-27(28)30(35)23-8-4-3-7-22(23)29(26)34)32-19-10-12-20(13-11-19)33-41(36,37)21-14-9-17-5-1-2-6-18(17)15-21/h1-9,14-16,19-20,32-33H,10-13,31H2,(H,38,39,40)
InChIKey
YKVQXEUHVDKZAG-UHFFFAOYSA-N
Compound name
1-amino-4-[[4-(naphthalen-2-ylsulfonylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

605.129 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.13628 226.2
[M+Na]+ 628.11822 228.9
[M-H]- 604.12172 232.4
[M+NH4]+ 623.16282 228.7
[M+K]+ 644.09216 223.8
[M+H-H2O]+ 588.12626 217.1
[M+HCOO]- 650.12720 229.1
[M+CH3COO]- 664.14285 229.7
[M+Na-2H]- 626.10367 235.7
[M]+ 605.12845 225.7
[M]- 605.12955 225.7
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.