CID 455627

Chembl60597

Structural Information

Molecular Formula
C30H32N2O8S2
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)NC(=O)CCCCCCCCC(=O)NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O
InChI
InChI=1S/C30H32N2O8S2/c33-29(31-25-17-19-27(41(35,36)37)23-13-9-7-11-21(23)25)15-5-3-1-2-4-6-16-30(34)32-26-18-20-28(42(38,39)40)24-14-10-8-12-22(24)26/h7-14,17-20H,1-6,15-16H2,(H,31,33)(H,32,34)(H,35,36,37)(H,38,39,40)
InChIKey
FIQQEROIJHOIRQ-UHFFFAOYSA-N
Compound name
4-[[10-oxo-10-[(4-sulfonaphthalen-1-yl)amino]decanoyl]amino]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

612.16003 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.16731 237.2
[M+Na]+ 635.14925 238.5
[M-H]- 611.15275 239.6
[M+NH4]+ 630.19385 238.4
[M+K]+ 651.12319 232.9
[M+H-H2O]+ 595.15729 227.9
[M+HCOO]- 657.15823 242.4
[M+CH3COO]- 671.17388 256.6
[M+Na-2H]- 633.13470 244.2
[M]+ 612.15948 244.3
[M]- 612.16058 244.3
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.