CID 455623

Chembl291435

Structural Information

Molecular Formula
C32H36N2O14S4
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)NC(=O)CCCCCCCCCCC(=O)NC3=C4C(=C(C=C3)S(=O)(=O)O)C=CC=C4S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H36N2O14S4/c35-29(33-23-17-19-25(49(37,38)39)21-11-9-13-27(31(21)23)51(43,44)45)15-7-5-3-1-2-4-6-8-16-30(36)34-24-18-20-26(50(40,41)42)22-12-10-14-28(32(22)24)52(46,47)48/h9-14,17-20H,1-8,15-16H2,(H,33,35)(H,34,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
OMSZLVIFSYJSOJ-UHFFFAOYSA-N
Compound name
4-[[12-[(4,8-disulfonaphthalen-1-yl)amino]-12-oxododecanoyl]amino]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

800.1049 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.11218 244.2
[M+Na]+ 823.09412 257.0
[M-H]- 799.09762 247.9
[M+NH4]+ 818.13872 250.4
[M+K]+ 839.06806 242.4
[M+H-H2O]+ 783.10216 232.0
[M+HCOO]- 845.10310 251.9
[M+CH3COO]- 859.11875 277.6
[M+Na-2H]- 821.07957 264.2
[M]+ 800.10435 278.2
[M]- 800.10545 278.2
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.