CID 369289

Nsc641041

Structural Information

Molecular Formula
C29H36Br2O6
SMILES
CCCCCCCCCC=C(C1=CC(=C(C(=C1)Br)OC)C(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC
InChI
InChI=1S/C29H36Br2O6/c1-6-7-8-9-10-11-12-13-14-21(19-15-22(28(32)36-4)26(34-2)24(30)17-19)20-16-23(29(33)37-5)27(35-3)25(31)18-20/h14-18H,6-13H2,1-5H3
InChIKey
YXYRYRCTGDTCEV-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)undec-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

638.0878 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.09508 220.7
[M+Na]+ 661.07702 226.2
[M-H]- 637.08052 227.9
[M+NH4]+ 656.12162 228.5
[M+K]+ 677.05096 211.1
[M+H-H2O]+ 621.08506 224.5
[M+HCOO]- 683.08600 231.0
[M+CH3COO]- 697.10165 254.2
[M+Na-2H]- 659.06247 215.9
[M]+ 638.08725 261.7
[M]- 638.08835 261.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe