CID 656736

Ucl 1608

Structural Information

Molecular Formula
C30H31N
SMILES
C1CCCN(CC1)CC#CCC2(C3=CC=CC=C3C4=CC=CC=C42)CC5=CC=CC=C5
InChI
InChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2
InChIKey
ZKLIBSYZMKSRJE-UHFFFAOYSA-N
Compound name
1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

405.24564 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.25292 211.2
[M+Na]+ 428.23486 219.2
[M-H]- 404.23836 216.9
[M+NH4]+ 423.27946 222.8
[M+K]+ 444.20880 206.0
[M+H-H2O]+ 388.24290 196.0
[M+HCOO]- 450.24384 220.7
[M+CH3COO]- 464.25949 216.4
[M+Na-2H]- 426.22031 209.3
[M]+ 405.24509 199.7
[M]- 405.24619 199.7
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