CID 218677

41166-88-5

Structural Information

Molecular Formula
C21H29N2O
SMILES
CC(C)C1CCC(C1)(CC2=[N+](C=CC3C2NC4=CC=CC=C34)C)O
InChI
InChI=1S/C21H29N2O/c1-14(2)15-8-10-21(24,12-15)13-19-20-17(9-11-23(19)3)16-6-4-5-7-18(16)22-20/h4-7,9,11,14-15,17,20,22,24H,8,10,12-13H2,1-3H3/q+1
InChIKey
HEKBHOLYWUOOMM-UHFFFAOYSA-N
Compound name
1-[(2-methyl-9,9a-dihydro-4aH-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-3-propan-2-ylcyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.228 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.23528 184.7
[M+Na]+ 348.21722 190.7
[M-H]- 324.22072 188.0
[M+NH4]+ 343.26182 202.2
[M+K]+ 364.19116 178.7
[M+H-H2O]+ 308.22526 179.7
[M+HCOO]- 370.22620 196.7
[M+CH3COO]- 384.24185 199.9
[M+Na-2H]- 346.20267 184.7
[M]+ 325.22745 179.8
[M]- 325.22855 179.8
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.