CID 3043018

54951-43-8

Structural Information

Molecular Formula
C27H39N2O
SMILES
C[N+]1(CCN(CC1)CC(CC2=CC=CC=C2)C(C3CCCC3)(C4=CC=CC=C4)O)C
InChI
InChI=1S/C27H39N2O/c1-29(2)19-17-28(18-20-29)22-26(21-23-11-5-3-6-12-23)27(30,25-15-9-10-16-25)24-13-7-4-8-14-24/h3-8,11-14,25-26,30H,9-10,15-22H2,1-2H3/q+1
InChIKey
CGINOFLAWSEFEL-UHFFFAOYSA-N
Compound name
2-benzyl-1-cyclopentyl-3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.30624 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.31352 206.2
[M+Na]+ 430.29546 205.3
[M-H]- 406.29896 212.3
[M+NH4]+ 425.34006 215.3
[M+K]+ 446.26940 193.4
[M+H-H2O]+ 390.30350 197.1
[M+HCOO]- 452.30444 215.1
[M+CH3COO]- 466.32009 214.1
[M+Na-2H]- 428.28091 206.0
[M]+ 407.30569 196.3
[M]- 407.30679 196.3
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.