CID 393370

Nsc695178

Structural Information

Molecular Formula
C20H9Br3O3
SMILES
CC12C3=C4C=C(C=C3OC5=CC(=CC(=C51)OC6=C2C(=CC(=C6)Br)O4)Br)Br
InChI
InChI=1S/C20H9Br3O3/c1-20-17-11-2-8(21)3-12(17)25-15-6-10(23)7-16(19(15)20)26-14-5-9(22)4-13(24-11)18(14)20/h2-7H,1H3
InChIKey
MTZXICHUJJELGG-UHFFFAOYSA-N
Compound name
5,11,17-tribromo-1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.8102 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.81748 169.4
[M+Na]+ 556.79942 174.8
[M-H]- 532.80292 176.0
[M+NH4]+ 551.84402 181.4
[M+K]+ 572.77336 167.0
[M+H-H2O]+ 516.80746 182.4
[M+HCOO]- 578.80840 172.0
[M+CH3COO]- 592.82405 177.9
[M+Na-2H]- 554.78487 175.7
[M]+ 533.80965 211.9
[M]- 533.81075 211.9
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.