CID 16077466

Chembl101724

Structural Information

Molecular Formula
C44H50O8S2
SMILES
CCCCCCCC1(CCC2=C(O1)C(=C(C(=C2C)OCCC=C(C3=CC=CC4=C3C=CC(=C4)S(=O)(=O)O)C5=CC=CC6=C5C=CC(=C6)S(=O)(=O)O)C)C)C
InChI
InChI=1S/C44H50O8S2/c1-6-7-8-9-10-24-44(5)25-23-36-31(4)42(29(2)30(3)43(36)52-44)51-26-13-18-41(39-16-11-14-32-27-34(53(45,46)47)19-21-37(32)39)40-17-12-15-33-28-35(54(48,49)50)20-22-38(33)40/h11-12,14-22,27-28H,6-10,13,23-26H2,1-5H3,(H,45,46,47)(H,48,49,50)
InChIKey
HYZFQWZAQKBWFO-UHFFFAOYSA-N
Compound name
5-[4-[(2-heptyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxy]-1-(6-sulfonaphthalen-1-yl)but-1-enyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.29474 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.30202 279.8
[M+Na]+ 793.28396 281.3
[M-H]- 769.28746 285.4
[M+NH4]+ 788.32856 277.0
[M+K]+ 809.25790 277.8
[M+H-H2O]+ 753.29200 267.9
[M+HCOO]- 815.29294 276.5
[M+CH3COO]- 829.30859 285.8
[M+Na-2H]- 791.26941 283.1
[M]+ 770.29419 289.7
[M]- 770.29529 289.7
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.