CID 203796

Iem 574

Structural Information

Molecular Formula
C28H42N2
SMILES
CCC(C1=CC=C(C=C1)[N+]2(CCCC2)C)C(CC)C3=CC=C(C=C3)[N+]4(CCCC4)C
InChI
InChI=1S/C28H42N2/c1-5-27(23-11-15-25(16-12-23)29(3)19-7-8-20-29)28(6-2)24-13-17-26(18-14-24)30(4)21-9-10-22-30/h11-18,27-28H,5-10,19-22H2,1-4H3/q+2
InChIKey
NTLRYMRCTXKEAD-UHFFFAOYSA-N
Compound name
1-methyl-1-[4-[4-[4-(1-methylpyrrolidin-1-ium-1-yl)phenyl]hexan-3-yl]phenyl]pyrrolidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.3348 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.34208 208.1
[M+Na]+ 429.32402 209.1
[M-H]- 405.32752 216.7
[M+NH4]+ 424.36862 221.9
[M+K]+ 445.29796 192.3
[M+H-H2O]+ 389.33206 202.1
[M+HCOO]- 451.33300 220.3
[M+CH3COO]- 465.34865 212.4
[M+Na-2H]- 427.30947 206.0
[M]+ 406.33425 200.3
[M]- 406.33535 200.3
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.