CID 126324

Heterotropan

Structural Information

Molecular Formula
C24H32O6
SMILES
CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
InChI
InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3
InChIKey
WCERJEZPIONOJU-UHFFFAOYSA-N
Compound name
1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

54
Patents

416.21988 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 196.6
[M+Na]+ 439.20910 203.6
[M-H]- 415.21260 206.6
[M+NH4]+ 434.25370 201.7
[M+K]+ 455.18304 205.6
[M+H-H2O]+ 399.21714 182.0
[M+HCOO]- 461.21808 216.2
[M+CH3COO]- 475.23373 235.2
[M+Na-2H]- 437.19455 193.0
[M]+ 416.21933 216.3
[M]- 416.22043 216.3
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