CID 6446868

Brn 0871273

Structural Information

Molecular Formula
C33H50N4O3
SMILES
CC(=CCC/C(=C/CC/C(=C/CN1CCN(CC1)C(=O)CN2CCN(CC2)CC3=CC4=C(C=C3)OCO4)/C)/C)C
InChI
InChI=1S/C33H50N4O3/c1-27(2)7-5-8-28(3)9-6-10-29(4)13-14-34-19-21-37(22-20-34)33(38)25-36-17-15-35(16-18-36)24-30-11-12-31-32(23-30)40-26-39-31/h7,9,11-13,23H,5-6,8,10,14-22,24-26H2,1-4H3/b28-9+,29-13+
InChIKey
KDCAWLVGOBZPJQ-IKYLAXISSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.3883 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.39558 246.4
[M+Na]+ 573.37752 242.8
[M-H]- 549.38102 248.4
[M+NH4]+ 568.42212 244.2
[M+K]+ 589.35146 237.6
[M+H-H2O]+ 533.38556 233.2
[M+HCOO]- 595.38650 245.9
[M+CH3COO]- 609.40215 252.6
[M+Na-2H]- 571.36297 234.0
[M]+ 550.38775 241.5
[M]- 550.38885 241.5
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.