PubChemLite - 201983-41-7 (C28H26N2O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C28H26N2O5/c1-34-26-17-22(16-21-9-5-6-10-24(21)26)29-27(32)25(15-19-11-13-23(31)14-12-19)30-28(33)35-18-20-7-3-2-4-8-20/h2-14,16-17,25,31H,15,18H2,1H3,(H,29,32)(H,30,33)/t25-/m0/s1

InChIKey

VOTQPTDYAYBSCM-VWLOTQADSA-N

Compound name

benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamate

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]+	471.19145	212.2
[M+Na]+	493.17339	214.2
[M-H]-	469.17689	220.2
[M+NH4]+	488.21799	218.3
[M+K]+	509.14733	210.2
[M+H-H2O]+	453.18143	200.7
[M+HCOO]-	515.18237	231.1
[M+CH3COO]-	529.19802	238.6
[M+Na-2H]-	491.15884	213.9
[M]+	470.18362	213.3
[M]-	470.18472	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.19145

212.2

[M+Na]+

493.17339

214.2

[M-H]-

469.17689

220.2

[M+NH4]+

488.21799

218.3

[M+K]+

509.14733

210.2

[M+H-H2O]+

453.18143

200.7

[M+HCOO]-

515.18237

231.1

[M+CH3COO]-

529.19802

238.6

[M+Na-2H]-

491.15884

213.9

[M]+

470.18362

213.3

[M]-

470.18472

213.3

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

201983-41-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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