PubChemLite - 81695-89-8 (C25H33N3O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2N(C(=O)O1)CCC(C)(C)NCC(C3=CC(=C(C=C3)O)C(=O)NC)O)C

InChI

InChI=1S/C25H33N3O5/c1-24(2,27-15-21(30)16-10-11-20(29)17(14-16)22(31)26-5)12-13-28-19-9-7-6-8-18(19)25(3,4)33-23(28)32/h6-11,14,21,27,29-30H,12-13,15H2,1-5H3,(H,26,31)

InChIKey

LCZSKMOVOAKSGM-UHFFFAOYSA-N

Compound name

5-[2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxy-N-methylbenzamide

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]+	456.24931	212.7
[M+Na]+	478.23125	216.3
[M-H]-	454.23475	216.2
[M+NH4]+	473.27585	219.7
[M+K]+	494.20519	214.1
[M+H-H2O]+	438.23929	204.0
[M+HCOO]-	500.24023	224.4
[M+CH3COO]-	514.25588	238.5
[M+Na-2H]-	476.21670	214.3
[M]+	455.24148	214.0
[M]-	455.24258	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.24931

212.7

[M+Na]+

478.23125

216.3

[M-H]-

454.23475

216.2

[M+NH4]+

473.27585

219.7

[M+K]+

494.20519

214.1

[M+H-H2O]+

438.23929

204.0

[M+HCOO]-

500.24023

224.4

[M+CH3COO]-

514.25588

238.5

[M+Na-2H]-

476.21670

214.3

[M]+

455.24148

214.0

[M]-

455.24258

214.0

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

81695-89-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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