CID 365182

Nsc632434

Structural Information

Molecular Formula
C33H44Br2O6
SMILES
CCCCCCCCCCCCCCCC=C(C1=C(C(=CC(=C1)Br)C(=O)O)OC)C2=C(C(=CC(=C2)Br)C(=O)O)OC
InChI
InChI=1S/C33H44Br2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(26-19-23(34)21-28(32(36)37)30(26)40-2)27-20-24(35)22-29(33(38)39)31(27)41-3/h18-22H,4-17H2,1-3H3,(H,36,37)(H,38,39)
InChIKey
QPBMHBXFPLPSMI-UHFFFAOYSA-N
Compound name
5-bromo-3-[1-(5-bromo-3-carboxy-2-methoxyphenyl)heptadec-1-enyl]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.15045 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.15773 237.3
[M+Na]+ 717.13967 240.2
[M-H]- 693.14317 241.4
[M+NH4]+ 712.18427 241.9
[M+K]+ 733.11361 223.1
[M+H-H2O]+ 677.14771 240.4
[M+HCOO]- 739.14865 243.9
[M+CH3COO]- 753.16430 260.3
[M+Na-2H]- 715.12512 229.7
[M]+ 694.14990 276.3
[M]- 694.15100 276.3
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.