CID 53796

Vufb-14128

Structural Information

Molecular Formula
C27H33F2N3O3
SMILES
CCC(=O)OCCN1CCN(CC1)CC(=O)N2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C27H33F2N3O3/c1-2-27(34)35-17-16-30-12-14-31(15-13-30)19-26(33)32-11-3-4-23(20-5-7-21(28)8-6-20)24-10-9-22(29)18-25(24)32/h5-10,18,23H,2-4,11-17,19H2,1H3
InChIKey
BAHNEGRJJMDAIL-UHFFFAOYSA-N
Compound name
2-[4-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.249 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.25628 216.5
[M+Na]+ 508.23822 218.7
[M-H]- 484.24172 219.5
[M+NH4]+ 503.28282 219.8
[M+K]+ 524.21216 216.9
[M+H-H2O]+ 468.24626 202.3
[M+HCOO]- 530.24720 223.0
[M+CH3COO]- 544.26285 238.4
[M+Na-2H]- 506.22367 211.4
[M]+ 485.24845 209.0
[M]- 485.24955 209.0
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.