PubChemLite - 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]+	463.27038	214.9
[M+Na]+	485.25232	221.4
[M+NH4]+	480.29692	219.0
[M+K]+	501.22626	218.9
[M-H]-	461.25582	218.6
[M+Na-2H]-	483.23777	218.0
[M]+	462.26255	216.4
[M]-	462.26365	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.27038

214.9

[M+Na]+

485.25232

221.4

[M+NH4]+

480.29692

219.0

[M+K]+

501.22626

218.9

[M-H]-

461.25582

218.6

[M+Na-2H]-

483.23777

218.0

[M]+

462.26255

216.4

[M]-

462.26365

216.4

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