CID 510874

1-naphthalenaminium, 5-[[4-(3-carboxy-1,3-dioxopropyl)-4-[(4-chlorophenyl)methyl]-1-piperidinyl]sulfonyl]-n,n-dimethyl-

Structural Information

Molecular Formula
C28H29ClN2O6S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CCC(CC3)(CC4=CC=C(C=C4)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C28H29ClN2O6S/c1-30(2)23-7-3-6-22-21(23)5-4-8-25(22)38(36,37)31-15-13-28(14-16-31,26(33)17-24(32)27(34)35)18-19-9-11-20(29)12-10-19/h3-12H,13-18H2,1-2H3,(H,34,35)
InChIKey
HXUZEFOMIZVUAC-UHFFFAOYSA-N
Compound name
4-[4-[(4-chlorophenyl)methyl]-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1435 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.15078 223.0
[M+Na]+ 579.13272 226.0
[M-H]- 555.13622 230.4
[M+NH4]+ 574.17732 228.6
[M+K]+ 595.10666 222.2
[M+H-H2O]+ 539.14076 214.4
[M+HCOO]- 601.14170 226.1
[M+CH3COO]- 615.15735 250.1
[M+Na-2H]- 577.11817 223.1
[M]+ 556.14295 227.7
[M]- 556.14405 227.7
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.