CID 6446215

Brn 0585635

Structural Information

Molecular Formula
C28H42N2O2
SMILES
CC(=CCC/C(=C/CC/C(=C\CN1CCCN(CC1)CC2=CC3=C(C=C2)OCO3)/C)/C)C
InChI
InChI=1S/C28H42N2O2/c1-23(2)8-5-9-24(3)10-6-11-25(4)14-17-29-15-7-16-30(19-18-29)21-26-12-13-27-28(20-26)32-22-31-27/h8,10,12-14,20H,5-7,9,11,15-19,21-22H2,1-4H3/b24-10+,25-14-
InChIKey
AEBAPUKTZYBOMY-ABMJGSPESA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.32462 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.33190 218.0
[M+Na]+ 461.31384 224.5
[M+NH4]+ 456.35844 222.0
[M+K]+ 477.28778 220.3
[M-H]- 437.31734 221.0
[M+Na-2H]- 459.29929 216.9
[M]+ 438.32407 219.5
[M]- 438.32517 219.5
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.