Pmid25666693-compound-70 (C26H30N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1)N2[C@H](COC3=C(C=CC=C32)C(=O)NC4=CN=C(C=C4)OCC(C)(C)C)CO

InChI

InChI=1S/C26H30N4O4/c1-17-8-10-22(27-12-17)30-19(14-31)15-33-24-20(6-5-7-21(24)30)25(32)29-18-9-11-23(28-13-18)34-16-26(2,3)4/h5-13,19,31H,14-16H2,1-4H3,(H,29,32)/t19-/m0/s1

InChIKey

LMURYRLZRMJVEI-IBGZPJMESA-N

Compound name

(3S)-N-[6-(2,2-dimethylpropoxy)-3-pyridinyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

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]+	463.233976	218.1
[M+Na]+	485.215918	222.9
[M-H]-	461.219424	223.4
[M+NH4]+	480.260523	220.4
[M+K]+	501.189858	218.4
[M+H-H2O]+	445.223960	205.4
[M+HCOO]-	507.224901	228.8
[M+CH3COO]-	521.240551	236.9
[M+Na-2H]-	483.201366	220.4
[M]+	462.22615142	219.3
[M]-	462.22724858	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.233976

218.1

[M+Na]+

485.215918

222.9

[M-H]-

461.219424

223.4

[M+NH4]+

480.260523

220.4

[M+K]+

501.189858

218.4

[M+H-H2O]+

445.223960

205.4

[M+HCOO]-

507.224901

228.8

[M+CH3COO]-

521.240551

236.9

[M+Na-2H]-

483.201366

220.4

[M]+

462.22615142

219.3

[M]-

462.22724858

219.3

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

Pmid25666693-compound-70

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe