CID 65941

Terikalant

Structural Information

Molecular Formula
C24H31NO3
SMILES
COC1=C(C=C(C=C1)C2CCN(CC2)CC[C@H]3CCOC4=CC=CC=C34)OC
InChI
InChI=1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3/t19-/m0/s1
InChIKey
UIZPEXQHMIZQPQ-IBGZPJMESA-N
Compound name
1-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)piperidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

101
Patents

381.2304 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.23768 195.8
[M+Na]+ 404.21962 198.9
[M-H]- 380.22312 203.5
[M+NH4]+ 399.26422 205.0
[M+K]+ 420.19356 195.1
[M+H-H2O]+ 364.22766 184.1
[M+HCOO]- 426.22860 208.6
[M+CH3COO]- 440.24425 203.4
[M+Na-2H]- 402.20507 196.3
[M]+ 381.22985 193.6
[M]- 381.23095 193.6
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