CID 3055191

72050-87-4

Structural Information

Molecular Formula
C27H42N2O
SMILES
CCCCC(C1=CC=CC=C1)(C(CC2=CC=CC=C2)C[N+]3(CC[N+](CC3)(C)C)C)O
InChI
InChI=1S/C27H42N2O/c1-5-6-17-27(30,25-15-11-8-12-16-25)26(22-24-13-9-7-10-14-24)23-29(4)20-18-28(2,3)19-21-29/h7-16,26,30H,5-6,17-23H2,1-4H3/q+2
InChIKey
ZREZKDCYDMXZFD-UHFFFAOYSA-N
Compound name
1,3-diphenyl-2-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.3297 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.33698 207.9
[M+Na]+ 433.31892 208.6
[M-H]- 409.32242 211.6
[M+NH4]+ 428.36352 217.6
[M+K]+ 449.29286 191.8
[M+H-H2O]+ 393.32696 202.2
[M+HCOO]- 455.32790 217.0
[M+CH3COO]- 469.34355 211.0
[M+Na-2H]- 431.30437 213.5
[M]+ 410.32915 201.5
[M]- 410.33025 201.5
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.