PubChemLite - Mirivadelgat (C30H34FN3O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)OCC1=C(N=CC=C1)C2=CC(=C(C=C2)OCC3CC3)C(=O)NCC4=CC(=C(C=C4)OC)F)N

InChI

InChI=1S/C30H34FN3O5/c1-18(2)27(32)30(36)39-17-22-5-4-12-33-28(22)21-9-11-25(38-16-19-6-7-19)23(14-21)29(35)34-15-20-8-10-26(37-3)24(31)13-20/h4-5,8-14,18-19,27H,6-7,15-17,32H2,1-3H3,(H,34,35)/t27-/m0/s1

InChIKey

ONYMVJFFLSQCKA-MHZLTWQESA-N

Compound name

[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]pyridin-3-yl]methyl (2S)-2-amino-3-methylbutanoate

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]+	536.25548	222.5
[M+Na]+	558.23742	226.1
[M-H]-	534.24092	231.3
[M+NH4]+	553.28202	220.6
[M+K]+	574.21136	221.1
[M+H-H2O]+	518.24546	210.7
[M+HCOO]-	580.24640	239.9
[M+CH3COO]-	594.26205	255.7
[M+Na-2H]-	556.22287	217.8
[M]+	535.24765	227.6
[M]-	535.24875	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.25548

222.5

[M+Na]+

558.23742

226.1

[M-H]-

534.24092

231.3

[M+NH4]+

553.28202

220.6

[M+K]+

574.21136

221.1

[M+H-H2O]+

518.24546

210.7

[M+HCOO]-

580.24640

239.9

[M+CH3COO]-

594.26205

255.7

[M+Na-2H]-

556.22287

217.8

[M]+

535.24765

227.6

[M]-

535.24875

227.6

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

Mirivadelgat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe