CID 16077465

Chembl99604

Structural Information

Molecular Formula
C53H68O8S2
SMILES
CCCCCCCCCCCCCCCCC1(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/C53H68O8S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-53(5)34-32-45-40(4)51(38(2)39(3)52(45)61-53)60-35-22-27-50(48-25-20-23-41-36-43(62(54,55)56)28-30-46(41)48)49-26-21-24-42-37-44(63(57,58)59)29-31-47(42)49/h20-21,23-31,36-37H,6-19,22,32-35H2,1-5H3,(H,54,55,56)(H,57,58,59)
InChIKey
RJWIKEKAILLCMD-UHFFFAOYSA-N
Compound name
5-[4-[(2-hexadecyl-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

896.43555 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.44283 310.3
[M+Na]+ 919.42477 307.3
[M-H]- 895.42827 313.5
[M+NH4]+ 914.46937 302.1
[M+K]+ 935.39871 303.0
[M+H-H2O]+ 879.43281 296.8
[M+HCOO]- 941.43375 304.0
[M+CH3COO]- 955.44940 308.0
[M+Na-2H]- 917.41022 310.4
[M]+ 896.43500 322.0
[M]- 896.43610 322.0
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.