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
3
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]+ 443.163526 200.2
[M+Na]+ 465.145468 207.1
[M-H]- 441.148974 205.7
[M+NH4]+ 460.190073 212.4
[M+K]+ 481.119408 202.0
[M+H-H2O]+ 425.153510 193.0
[M+HCOO]- 487.154451 209.3
[M+CH3COO]- 501.170101 235.4
[M+Na-2H]- 463.130916 202.7
[M]+ 442.15570142 200.2
[M]- 442.15679858 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.