CID 72035

Datelliptium chloride

Structural Information

Molecular Formula
C23H28N3O
SMILES
CCN(CC)CC[N+]1=CC2=C(C3=C(C(=C2C=C1)C)NC4=C3C=C(C=C4)O)C
InChI
InChI=1S/C23H27N3O/c1-5-25(6-2)11-12-26-10-9-18-16(4)23-22(15(3)20(18)14-26)19-13-17(27)7-8-21(19)24-23/h7-10,13-14,27H,5-6,11-12H2,1-4H3/p+1
InChIKey
NGOHTJBYABHJKF-UHFFFAOYSA-O
Compound name
2-[2-(diethylamino)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

150
Patents

362.22324 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.23052 193.5
[M+Na]+ 385.21246 203.6
[M-H]- 361.21596 197.3
[M+NH4]+ 380.25706 208.0
[M+K]+ 401.18640 190.8
[M+H-H2O]+ 345.22050 187.3
[M+HCOO]- 407.22144 211.5
[M+CH3COO]- 421.23709 216.3
[M+Na-2H]- 383.19791 199.2
[M]+ 362.22269 198.3
[M]- 362.22379 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe