PubChemLite - Ono-3805 (C31H37NO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1C)O[C@@H](C)C2=CC=C(C=C2)CC(C)C)C(=O)NC3=CC=CC=C3OCCCC(=O)O

InChI

InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)/t23-/m0/s1

InChIKey

XWNSOVPLENXWNU-QHCPKHFHSA-N

Compound name

4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic 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]+	504.27446	227.5
[M+Na]+	526.25640	229.3
[M-H]-	502.25990	234.7
[M+NH4]+	521.30100	232.4
[M+K]+	542.23034	225.7
[M+H-H2O]+	486.26444	216.4
[M+HCOO]-	548.26538	243.8
[M+CH3COO]-	562.28103	248.6
[M+Na-2H]-	524.24185	221.0
[M]+	503.26663	232.1
[M]-	503.26773	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.27446

227.5

[M+Na]+

526.25640

229.3

[M-H]-

502.25990

234.7

[M+NH4]+

521.30100

232.4

[M+K]+

542.23034

225.7

[M+H-H2O]+

486.26444

216.4

[M+HCOO]-

548.26538

243.8

[M+CH3COO]-

562.28103

248.6

[M+Na-2H]-

524.24185

221.0

[M]+

503.26663

232.1

[M]-

503.26773

232.1

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

Ono-3805

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe