CID 174958

Einecs 276-446-7

Structural Information

Molecular Formula
C20H20N2O8S2
SMILES
C1CCC(CC1)NC2=C(C(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H20N2O8S2/c21-15-13-14(18(24)12-9-5-4-8-11(12)17(13)23)16(22-10-6-2-1-3-7-10)20(32(28,29)30)19(15)31(25,26)27/h4-5,8-10,22H,1-3,6-7,21H2,(H,25,26,27)(H,28,29,30)
InChIKey
XWXNORXTYBSBLZ-UHFFFAOYSA-N
Compound name
1-amino-4-(cyclohexylamino)-9,10-dioxoanthracene-2,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

480.0661 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.07338 199.5
[M+Na]+ 503.05532 203.7
[M-H]- 479.05882 202.0
[M+NH4]+ 498.09992 206.4
[M+K]+ 519.02926 198.8
[M+H-H2O]+ 463.06336 193.1
[M+HCOO]- 525.06430 202.4
[M+CH3COO]- 539.07995 234.4
[M+Na-2H]- 501.04077 206.0
[M]+ 480.06555 199.4
[M]- 480.06665 199.4
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.