Fedovapagon (C27H34N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)N2CCCCC3=CC=CC=C32)CNC(=O)N4CCC[C@H]4C(=O)N(C)C

InChI

InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1

InChIKey

RUOLFWZIFNQQGH-DEOSSOPVSA-N

Compound name

(2S)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide

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]+	463.270376	214.3
[M+Na]+	485.252318	214.9
[M-H]-	461.255824	223.5
[M+NH4]+	480.296923	221.7
[M+K]+	501.226258	215.9
[M+H-H2O]+	445.260360	203.7
[M+HCOO]-	507.261301	228.3
[M+CH3COO]-	521.276951	241.0
[M+Na-2H]-	483.237766	209.2
[M]+	462.26255142	209.0
[M]-	462.26364858	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.270376

214.3

[M+Na]+

485.252318

214.9

[M-H]-

461.255824

223.5

[M+NH4]+

480.296923

221.7

[M+K]+

501.226258

215.9

[M+H-H2O]+

445.260360

203.7

[M+HCOO]-

507.261301

228.3

[M+CH3COO]-

521.276951

241.0

[M+Na-2H]-

483.237766

209.2

[M]+

462.26255142

209.0

[M]-

462.26364858

209.0

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

Fedovapagon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe