CID 3050672

1-anthracenesulfonamide, 9,10-dihydro-n-(4-(bis(2-cyanoethyl)amino)phenyl)-d,10-dioxo-4-hydroxy-

Structural Information

Molecular Formula
C26H20N4O5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)S(=O)(=O)NC4=CC=C(C=C4)N(CCC#N)CCC#N)O
InChI
InChI=1S/C26H20N4O5S/c27-13-3-15-30(16-4-14-28)18-9-7-17(8-10-18)29-36(34,35)22-12-11-21(31)23-24(22)26(33)20-6-2-1-5-19(20)25(23)32/h1-2,5-12,29,31H,3-4,15-16H2
InChIKey
MHYWYKDMLRVHGD-UHFFFAOYSA-N
Compound name
N-[4-[bis(2-cyanoethyl)amino]phenyl]-4-hydroxy-9,10-dioxoanthracene-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.11545 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.12273 233.0
[M+Na]+ 523.10467 242.4
[M-H]- 499.10817 237.4
[M+NH4]+ 518.14927 237.9
[M+K]+ 539.07861 233.9
[M+H-H2O]+ 483.11271 216.4
[M+HCOO]- 545.11365 238.1
[M+CH3COO]- 559.12930 255.4
[M+Na-2H]- 521.09012 231.2
[M]+ 500.11490 227.3
[M]- 500.11600 227.3
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.