CID 475821

N-[4-(5-dimethylamino-naphthalene-1-sulfonylamino)-phenyl]-2,2-dimethyl-malonamic acid

Structural Information

Molecular Formula
C23H25N3O5S
SMILES
CC(C)(C(=O)NC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)C(=O)O
InChI
InChI=1S/C23H25N3O5S/c1-23(2,22(28)29)21(27)24-15-11-13-16(14-12-15)25-32(30,31)20-10-6-7-17-18(20)8-5-9-19(17)26(3)4/h5-14,25H,1-4H3,(H,24,27)(H,28,29)
InChIKey
OLHKNQZIBKFQOT-UHFFFAOYSA-N
Compound name
3-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]anilino]-2,2-dimethyl-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

455.1515 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.15878 204.0
[M+Na]+ 478.14072 207.3
[M-H]- 454.14422 210.5
[M+NH4]+ 473.18532 212.2
[M+K]+ 494.11466 204.6
[M+H-H2O]+ 438.14876 195.3
[M+HCOO]- 500.14970 218.0
[M+CH3COO]- 514.16535 239.6
[M+Na-2H]- 476.12617 208.5
[M]+ 455.15095 207.4
[M]- 455.15205 207.4
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.