PubChemLite - Vufb-14132 (C27H35F2N3O2)

Structural Information

Molecular Formula

SMILES

CCC(=O)OCCN1CCN(CC1)CCN2CCCC(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F

InChI

InChI=1S/C27H35F2N3O2/c1-2-27(33)34-19-18-31-14-12-30(13-15-31)16-17-32-11-3-4-24(21-5-7-22(28)8-6-21)25-10-9-23(29)20-26(25)32/h5-10,20,24H,2-4,11-19H2,1H3

InChIKey

JBSSOVGPRWZMNF-UHFFFAOYSA-N

Compound name

2-[4-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperazin-1-yl]ethyl propanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	472.27702	215.7
[M+Na]+	494.25896	218.0
[M-H]-	470.26246	218.5
[M+NH4]+	489.30356	219.7
[M+K]+	510.23290	215.2
[M+H-H2O]+	454.26700	201.2
[M+HCOO]-	516.26794	222.8
[M+CH3COO]-	530.28359	219.8
[M+Na-2H]-	492.24441	211.3
[M]+	471.26919	208.1
[M]-	471.27029	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.27702

215.7

[M+Na]+

494.25896

218.0

[M-H]-

470.26246

218.5

[M+NH4]+

489.30356

219.7

[M+K]+

510.23290

215.2

[M+H-H2O]+

454.26700

201.2

[M+HCOO]-

516.26794

222.8

[M+CH3COO]-

530.28359

219.8

[M+Na-2H]-

492.24441

211.3

[M]+

471.26919

208.1

[M]-

471.27029

208.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Vufb-14132

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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