CID 452429

Chembl61321

Structural Information

Molecular Formula
C32H36N2O16S4
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=O)CCCCCCCCCCC(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C32H36N2O16S4/c35-27-17-23(53(45,46)47)13-19-11-21(51(39,40)41)15-25(31(19)27)33-29(37)9-7-5-3-1-2-4-6-8-10-30(38)34-26-16-22(52(42,43)44)12-20-14-24(54(48,49)50)18-28(36)32(20)26/h11-18,35-36H,1-10H2,(H,33,37)(H,34,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
PLCHTSYHHOUYLT-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[12-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)amino]-12-oxododecanoyl]amino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

832.0948 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.10208 248.8
[M+Na]+ 855.08402 261.3
[M-H]- 831.08752 252.7
[M+NH4]+ 850.12862 254.9
[M+K]+ 871.05796 247.1
[M+H-H2O]+ 815.09206 237.3
[M+HCOO]- 877.09300 256.3
[M+CH3COO]- 891.10865 282.3
[M+Na-2H]- 853.06947 269.5
[M]+ 832.09425 281.2
[M]- 832.09535 281.2
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.