PubChemLite - Methyl (2s)-2-[[2-[(3r)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate (C26H30N4O3)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)C[C@H]3CCCN(C3)C(=N)N

InChI

InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1

InChIKey

MRNGXYMKYHNMLV-PKTZIBPZSA-N

Compound name

methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate

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]+	447.23906	216.5
[M+Na]+	469.22100	218.1
[M-H]-	445.22450	218.6
[M+NH4]+	464.26560	220.2
[M+K]+	485.19494	210.9
[M+H-H2O]+	429.22904	199.3
[M+HCOO]-	491.22998	226.2
[M+CH3COO]-	505.24563	239.5
[M+Na-2H]-	467.20645	211.0
[M]+	446.23123	204.1
[M]-	446.23233	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.23906

216.5

[M+Na]+

469.22100

218.1

[M-H]-

445.22450

218.6

[M+NH4]+

464.26560

220.2

[M+K]+

485.19494

210.9

[M+H-H2O]+

429.22904

199.3

[M+HCOO]-

491.22998

226.2

[M+CH3COO]-

505.24563

239.5

[M+Na-2H]-

467.20645

211.0

[M]+

446.23123

204.1

[M]-

446.23233

204.1

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

Methyl (2s)-2-[[2-[(3r)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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