CID 461013

Chembl64527

Structural Information

Molecular Formula
C27H26N2O14S4
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)NC(=O)CCCCCC(=O)NC3=C4C(=C(C=C3)S(=O)(=O)O)C=CC=C4S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H26N2O14S4/c30-24(28-18-12-14-20(44(32,33)34)16-6-4-8-22(26(16)18)46(38,39)40)10-2-1-3-11-25(31)29-19-13-15-21(45(35,36)37)17-7-5-9-23(27(17)19)47(41,42)43/h4-9,12-15H,1-3,10-11H2,(H,28,30)(H,29,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
MAUQCTPKDBPNCZ-UHFFFAOYSA-N
Compound name
4-[[7-[(4,8-disulfonaphthalen-1-yl)amino]-7-oxoheptanoyl]amino]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.0267 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.03398 231.2
[M+Na]+ 753.01592 244.0
[M-H]- 729.01942 234.9
[M+NH4]+ 748.06052 237.5
[M+K]+ 768.98986 230.0
[M+H-H2O]+ 713.02396 219.4
[M+HCOO]- 775.02490 239.3
[M+CH3COO]- 789.04055 265.8
[M+Na-2H]- 751.00137 250.8
[M]+ 730.02615 265.0
[M]- 730.02725 265.0
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.