CID 166204

71873-46-6

Structural Information

Molecular Formula
C23H26N2O5S
SMILES
CC1CCC(C(C1)(C)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C23H26N2O5S/c1-12-8-9-17(23(2,3)11-12)25-15-10-16(31(28,29)30)20(24)19-18(15)21(26)13-6-4-5-7-14(13)22(19)27/h4-7,10,12,17,25H,8-9,11,24H2,1-3H3,(H,28,29,30)
InChIKey
GIVABJCWIMBHPI-UHFFFAOYSA-N
Compound name
1-amino-9,10-dioxo-4-[(2,2,4-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

442.15625 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.16353 200.2
[M+Na]+ 465.14547 207.1
[M-H]- 441.14897 205.7
[M+NH4]+ 460.19007 212.4
[M+K]+ 481.11941 202.0
[M+H-H2O]+ 425.15351 193.0
[M+HCOO]- 487.15445 209.3
[M+CH3COO]- 501.17010 235.4
[M+Na-2H]- 463.13092 202.7
[M]+ 442.15570 200.2
[M]- 442.15680 200.2
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.