CID 166297

83027-33-2

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 225.3
[M+Na]+ 628.11822 235.2
[M+NH4]+ 623.16282 230.0
[M+K]+ 644.09216 226.7
[M-H]- 604.12172 230.5
[M+Na-2H]- 626.10367 232.0
[M]+ 605.12845 228.9
[M]- 605.12955 228.9
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.