CID 202270

9,10-dihydro-11-(4-(2-hydroxyethyl)-1-piperazinylmethyl)-9,10-ethanoanthracene dimethyliodide

Structural Information

Molecular Formula
C25H34N2O
SMILES
C[N+]1(CC[N+](CC1)(C)CC2CC3C4=CC=CC=C4C2C5=CC=CC=C35)CCO
InChI
InChI=1S/C25H34N2O/c1-26(15-16-28)11-13-27(2,14-12-26)18-19-17-24-20-7-3-5-9-22(20)25(19)23-10-6-4-8-21(23)24/h3-10,19,24-25,28H,11-18H2,1-2H3/q+2
InChIKey
YMNMXELKIISUCX-UHFFFAOYSA-N
Compound name
2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.26712 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.27440 192.2
[M+Na]+ 401.25634 194.1
[M-H]- 377.25984 192.3
[M+NH4]+ 396.30094 207.9
[M+K]+ 417.23028 176.3
[M+H-H2O]+ 361.26438 183.3
[M+HCOO]- 423.26532 194.7
[M+CH3COO]- 437.28097 211.3
[M+Na-2H]- 399.24179 201.8
[M]+ 378.26657 187.2
[M]- 378.26767 187.2
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.