PubChemLite - 926319-48-4 (C28H32N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)OCC4=CC=CC=C4)NC(=O)CO3)O

InChI

InChI=1S/C28H32N2O5/c1-28(2,15-19-9-11-21(33-3)12-10-19)29-16-25(31)23-13-22(34-17-20-7-5-4-6-8-20)14-24-27(23)35-18-26(32)30-24/h4-14,25,29,31H,15-18H2,1-3H3,(H,30,32)/t25-/m0/s1

InChIKey

DKLVIQDZNAPVFJ-VWLOTQADSA-N

Compound name

8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one

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]+	477.23838	217.2
[M+Na]+	499.22032	219.4
[M-H]-	475.22382	223.0
[M+NH4]+	494.26492	220.5
[M+K]+	515.19426	215.5
[M+H-H2O]+	459.22836	205.8
[M+HCOO]-	521.22930	228.7
[M+CH3COO]-	535.24495	237.4
[M+Na-2H]-	497.20577	219.3
[M]+	476.23055	217.6
[M]-	476.23165	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.23838

217.2

[M+Na]+

499.22032

219.4

[M-H]-

475.22382

223.0

[M+NH4]+

494.26492

220.5

[M+K]+

515.19426

215.5

[M+H-H2O]+

459.22836

205.8

[M+HCOO]-

521.22930

228.7

[M+CH3COO]-

535.24495

237.4

[M+Na-2H]-

497.20577

219.3

[M]+

476.23055

217.6

[M]-

476.23165

217.6

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

926319-48-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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