PubChemLite - Bms-986020 (C29H26N2O5)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=C1NC(=O)O[C@H](C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O

InChI

InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1

InChIKey

GQBRZBHEPUQRPL-LJQANCHMSA-N

Compound name

1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic 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]+	483.19145	207.8
[M+Na]+	505.17339	213.9
[M-H]-	481.17689	221.9
[M+NH4]+	500.21799	209.9
[M+K]+	521.14733	210.9
[M+H-H2O]+	465.18143	198.8
[M+HCOO]-	527.18237	226.3
[M+CH3COO]-	541.19802	215.9
[M+Na-2H]-	503.15884	207.1
[M]+	482.18362	212.9
[M]-	482.18472	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.19145

207.8

[M+Na]+

505.17339

213.9

[M-H]-

481.17689

221.9

[M+NH4]+

500.21799

209.9

[M+K]+

521.14733

210.9

[M+H-H2O]+

465.18143

198.8

[M+HCOO]-

527.18237

226.3

[M+CH3COO]-

541.19802

215.9

[M+Na-2H]-

503.15884

207.1

[M]+

482.18362

212.9

[M]-

482.18472

212.9

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

Bms-986020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe