CID 9829526

Siramesine

Structural Information

Molecular Formula
C30H31FN2O
SMILES
C1CN(CCC12C3=CC=CC=C3CO2)CCCCC4=CN(C5=CC=CC=C54)C6=CC=C(C=C6)F
InChI
InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2
InChIKey
XWAONOGAGZNUSF-UHFFFAOYSA-N
Compound name
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

61
References

493
Patents

454.24203 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.24931 214.0
[M+Na]+ 477.23125 221.0
[M-H]- 453.23475 223.5
[M+NH4]+ 472.27585 225.6
[M+K]+ 493.20519 212.6
[M+H-H2O]+ 437.23929 200.8
[M+HCOO]- 499.24023 227.4
[M+CH3COO]- 513.25588 221.4
[M+Na-2H]- 475.21670 211.4
[M]+ 454.24148 212.1
[M]- 454.24258 212.1
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