PubChemLite - N~2~-1,3-benzoxazol-2-yl-3-cyclohexyl-n-{2-[(4-methoxyphenyl)amino]ethyl}-l-alaninamide (C25H32N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NCCNC(=O)[C@H](CC2CCCCC2)NC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1

InChIKey

VFNWTXUFNNOQHD-QFIPXVFZSA-N

Compound name

(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide

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]+	437.25472	202.3
[M+Na]+	459.23666	202.9
[M-H]-	435.24016	210.6
[M+NH4]+	454.28126	209.7
[M+K]+	475.21060	199.5
[M+H-H2O]+	419.24470	191.1
[M+HCOO]-	481.24564	221.4
[M+CH3COO]-	495.26129	235.9
[M+Na-2H]-	457.22211	204.6
[M]+	436.24689	201.3
[M]-	436.24799	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.25472

202.3

[M+Na]+

459.23666

202.9

[M-H]-

435.24016

210.6

[M+NH4]+

454.28126

209.7

[M+K]+

475.21060

199.5

[M+H-H2O]+

419.24470

191.1

[M+HCOO]-

481.24564

221.4

[M+CH3COO]-

495.26129

235.9

[M+Na-2H]-

457.22211

204.6

[M]+

436.24689

201.3

[M]-

436.24799

201.3

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

N~2~-1,3-benzoxazol-2-yl-3-cyclohexyl-n-{2-[(4-methoxyphenyl)amino]ethyl}-l-alaninamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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