PubChemLite - Bms-986278 (C22H31N5O5)

Structural Information

Molecular Formula

SMILES

CCCN(C)C(=O)OCC1=C(N=NN1C)C2=NC(=C(C=C2)O[C@H]3CCC[C@@H](C3)C(=O)O)C

InChI

InChI=1S/C22H31N5O5/c1-5-11-26(3)22(30)31-13-18-20(24-25-27(18)4)17-9-10-19(14(2)23-17)32-16-8-6-7-15(12-16)21(28)29/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,28,29)/t15-,16-/m0/s1

InChIKey

UEUNDURNLYLSNB-HOTGVXAUSA-N

Compound name

(1S,3S)-3-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]pyridin-3-yl]oxycyclohexane-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]+	446.23978	206.5
[M+Na]+	468.22172	215.0
[M+NH4]+	463.26632	208.7
[M+K]+	484.19566	213.9
[M-H]-	444.22522	207.3
[M+Na-2H]-	466.20717	209.2
[M]+	445.23195	207.3
[M]-	445.23305	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.23978

206.5

[M+Na]+

468.22172

215.0

[M+NH4]+

463.26632

208.7

[M+K]+

484.19566

213.9

[M-H]-

444.22522

207.3

[M+Na-2H]-

466.20717

209.2

[M]+

445.23195

207.3

[M]-

445.23305

207.3

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

Bms-986278

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe