CID 16077468

Chembl103492

Structural Information

Molecular Formula
C38H44O6S2
SMILES
CCCCC/C=C/C/C=C/CCCCCCC=C(C1=CC=CC2=C1C=CC(=C2)S(=O)(=O)O)C3=CC=CC4=C3C=CC(=C4)S(=O)(=O)O
InChI
InChI=1S/C38H44O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-38(36-22-17-19-30-28-32(45(39,40)41)24-26-34(30)36)37-23-18-20-31-29-33(46(42,43)44)25-27-35(31)37/h6-7,9-10,17-29H,2-5,8,11-16H2,1H3,(H,39,40,41)(H,42,43,44)/b7-6+,10-9+
InChIKey
HUWPDJJDWCQUEF-AVQMFFATSA-N
Compound name
5-[(9E,12E)-1-(6-sulfonaphthalen-1-yl)octadeca-1,9,12-trienyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.25793 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.26521 261.5
[M+Na]+ 683.24715 263.1
[M-H]- 659.25065 263.1
[M+NH4]+ 678.29175 262.0
[M+K]+ 699.22109 252.7
[M+H-H2O]+ 643.25519 251.4
[M+HCOO]- 705.25613 263.2
[M+CH3COO]- 719.27178 261.4
[M+Na-2H]- 681.23260 261.9
[M]+ 660.25738 269.3
[M]- 660.25848 269.3
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.