CID 369288

Nsc641040

Structural Information

Molecular Formula
C31H40Br2O6
SMILES
CCCCCCCCCCCCCCCC=C(C1=CC(=C(C(=C1)Br)O)C(=O)O)C2=CC(=C(C(=C2)Br)O)C(=O)O
InChI
InChI=1S/C31H40Br2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(21-17-24(30(36)37)28(34)26(32)19-21)22-18-25(31(38)39)29(35)27(33)20-22/h16-20,34-35H,2-15H2,1H3,(H,36,37)(H,38,39)
InChIKey
AHUFXRSGQLEDJA-UHFFFAOYSA-N
Compound name
3-bromo-5-[1-(3-bromo-5-carboxy-4-hydroxyphenyl)heptadec-1-enyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.11914 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.12642 230.9
[M+Na]+ 689.10836 233.5
[M-H]- 665.11186 233.1
[M+NH4]+ 684.15296 235.1
[M+K]+ 705.08230 215.5
[M+H-H2O]+ 649.11640 234.3
[M+HCOO]- 711.11734 235.6
[M+CH3COO]- 725.13299 253.1
[M+Na-2H]- 687.09381 223.3
[M]+ 666.11859 266.5
[M]- 666.11969 266.5
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.