Vufb-9999 (C29H37NO3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1(CCN(CC1)CCCC(=O)C2=CC3=C(CCCCC3)C=C2)C4=CC=CC=C4

InChI

InChI=1S/C29H37NO3/c1-2-33-28(32)29(26-12-7-4-8-13-26)17-20-30(21-18-29)19-9-14-27(31)25-16-15-23-10-5-3-6-11-24(23)22-25/h4,7-8,12-13,15-16,22H,2-3,5-6,9-11,14,17-21H2,1H3

InChIKey

IXGASXWMNVXEHM-UHFFFAOYSA-N

Compound name

ethyl 1-[4-oxo-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]-4-phenylpiperidine-4-carboxylate

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]+	448.284616	213.7
[M+Na]+	470.266558	213.0
[M-H]-	446.270064	220.6
[M+NH4]+	465.311163	222.0
[M+K]+	486.240498	211.5
[M+H-H2O]+	430.274600	203.3
[M+HCOO]-	492.275541	224.0
[M+CH3COO]-	506.291191	230.7
[M+Na-2H]-	468.252006	211.0
[M]+	447.27679142	206.6
[M]-	447.27788858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.284616

213.7

[M+Na]+

470.266558

213.0

[M-H]-

446.270064

220.6

[M+NH4]+

465.311163

222.0

[M+K]+

486.240498

211.5

[M+H-H2O]+

430.274600

203.3

[M+HCOO]-

492.275541

224.0

[M+CH3COO]-

506.291191

230.7

[M+Na-2H]-

468.252006

211.0

[M]+

447.27679142

206.6

[M]-

447.27788858

206.6

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

Vufb-9999

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe