Iptacopan (C25H30N2O4)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1CCN([C@@H](C1)C2=CC=C(C=C2)C(=O)O)CC3=C(C=C(C4=C3C=CN4)C)OC

InChI

InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1

InChIKey

RENRQMCACQEWFC-UGKGYDQZSA-N

Compound name

4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

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]+	423.227826	204.4
[M+Na]+	445.209768	210.2
[M-H]-	421.213274	209.7
[M+NH4]+	440.254373	213.0
[M+K]+	461.183708	204.0
[M+H-H2O]+	405.217810	194.2
[M+HCOO]-	467.218751	217.9
[M+CH3COO]-	481.234401	225.3
[M+Na-2H]-	443.195216	201.1
[M]+	422.22000142	205.2
[M]-	422.22109858	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.227826

204.4

[M+Na]+

445.209768

210.2

[M-H]-

421.213274

209.7

[M+NH4]+

440.254373

213.0

[M+K]+

461.183708

204.0

[M+H-H2O]+

405.217810

194.2

[M+HCOO]-

467.218751

217.9

[M+CH3COO]-

481.234401

225.3

[M+Na-2H]-

443.195216

201.1

[M]+

422.22000142

205.2

[M]-

422.22109858

205.2

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

Iptacopan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe