CID 175210

72829-42-6

Structural Information

Molecular Formula
C22H23N3O6S
SMILES
CC(=O)NC1CCC(CC1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C22H23N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-5,10,12-13,25H,6-9,23H2,1H3,(H,24,26)(H,29,30,31)
InChIKey
XGQGXAZXNGYQRB-UHFFFAOYSA-N
Compound name
4-[(4-acetamidocyclohexyl)amino]-1-amino-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

457.13077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.13805 198.9
[M+Na]+ 480.11999 203.1
[M-H]- 456.12349 203.9
[M+NH4]+ 475.16459 207.5
[M+K]+ 496.09393 198.8
[M+H-H2O]+ 440.12803 191.1
[M+HCOO]- 502.12897 208.8
[M+CH3COO]- 516.14462 239.4
[M+Na-2H]- 478.10544 201.6
[M]+ 457.13022 197.1
[M]- 457.13132 197.1
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

patents stripe