CID 455621

Chembl60011

Structural Information

Molecular Formula
C28H28N2O14S4
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)NC(=O)CCCCCCC(=O)NC3=C4C(=C(C=C3)S(=O)(=O)O)C=CC=C4S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H28N2O14S4/c31-25(29-19-13-15-21(45(33,34)35)17-7-5-9-23(27(17)19)47(39,40)41)11-3-1-2-4-12-26(32)30-20-14-16-22(46(36,37)38)18-8-6-10-24(28(18)20)48(42,43)44/h5-10,13-16H,1-4,11-12H2,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
IHFYOORSBJVHDE-UHFFFAOYSA-N
Compound name
4-[[8-[(4,8-disulfonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

744.04236 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.04964 233.8
[M+Na]+ 767.03158 246.6
[M-H]- 743.03508 237.5
[M+NH4]+ 762.07618 240.1
[M+K]+ 783.00552 232.5
[M+H-H2O]+ 727.03962 221.9
[M+HCOO]- 789.04056 241.8
[M+CH3COO]- 803.05621 268.2
[M+Na-2H]- 765.01703 253.5
[M]+ 744.04181 267.7
[M]- 744.04291 267.7
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.