CID 458062

3-[[9,10-dioxo-4-[(3-sulfobenzoyl)amino]-1-anthryl]carbamoyl]benzenesulfonic acid

Structural Information

Molecular Formula
C28H18N2O10S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NC(=O)C4=CC(=CC=C4)S(=O)(=O)O)NC(=O)C5=CC(=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C28H18N2O10S2/c31-25-19-9-1-2-10-20(19)26(32)24-22(30-28(34)16-6-4-8-18(14-16)42(38,39)40)12-11-21(23(24)25)29-27(33)15-5-3-7-17(13-15)41(35,36)37/h1-14H,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40)
InChIKey
DDNKMPZVTAAIMI-UHFFFAOYSA-N
Compound name
3-[[9,10-dioxo-4-[(3-sulfobenzoyl)amino]anthracen-1-yl]carbamoyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.0403 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.04758 228.8
[M+Na]+ 629.02952 231.8
[M-H]- 605.03302 235.1
[M+NH4]+ 624.07412 229.5
[M+K]+ 645.00346 228.7
[M+H-H2O]+ 589.03756 219.8
[M+HCOO]- 651.03850 233.6
[M+CH3COO]- 665.05415 256.9
[M+Na-2H]- 627.01497 237.6
[M]+ 606.03975 233.1
[M]- 606.04085 233.1
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

No patent data available for this compound.