CID 455628

Chembl84745

Structural Information

Molecular Formula
C32H36N2O8S2
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O
InChI
InChI=1S/C32H36N2O8S2/c35-31(33-27-19-21-29(43(37,38)39)25-15-11-9-13-23(25)27)17-7-5-3-1-2-4-6-8-18-32(36)34-28-20-22-30(44(40,41)42)26-16-12-10-14-24(26)28/h9-16,19-22H,1-8,17-18H2,(H,33,35)(H,34,36)(H,37,38,39)(H,40,41,42)
InChIKey
VANJRMQKHMIVSB-UHFFFAOYSA-N
Compound name
4-[[12-oxo-12-[(4-sulfonaphthalen-1-yl)amino]dodecanoyl]amino]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.1913 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.19858 244.6
[M+Na]+ 663.18052 244.9
[M-H]- 639.18402 246.6
[M+NH4]+ 658.22512 244.6
[M+K]+ 679.15446 239.1
[M+H-H2O]+ 623.18856 235.0
[M+HCOO]- 685.18950 249.1
[M+CH3COO]- 699.20515 262.0
[M+Na-2H]- 661.16597 250.9
[M]+ 640.19075 252.2
[M]- 640.19185 252.2
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.