PubChemLite - (2s)-2-[[2-(1-adamantyl)acetyl]amino]-5-[[n-(p-tolylsulfonyl)carbamimidoyl]amino]pentanoic acid (C25H36N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)CC23CC4CC(C2)CC(C4)C3)N

InChI

InChI=1S/C25H36N4O5S/c1-16-4-6-20(7-5-16)35(33,34)29-24(26)27-8-2-3-21(23(31)32)28-22(30)15-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-7,17-19,21H,2-3,8-15H2,1H3,(H,28,30)(H,31,32)(H3,26,27,29)/t17?,18?,19?,21-,25?/m0/s1

InChIKey

GELLFOLUAXZQPT-SKLOBRBISA-N

Compound name

(2S)-2-[[2-(1-adamantyl)acetyl]amino]-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoic acid

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]+	505.24791	206.8
[M+Na]+	527.22985	200.7
[M-H]-	503.23335	200.1
[M+NH4]+	522.27445	217.9
[M+K]+	543.20379	200.4
[M+H-H2O]+	487.23789	200.9
[M+HCOO]-	549.23883	205.2
[M+CH3COO]-	563.25448	254.2
[M+Na-2H]-	525.21530	216.2
[M]+	504.24008	208.9
[M]-	504.24118	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.24791

206.8

[M+Na]+

527.22985

200.7

[M-H]-

503.23335

200.1

[M+NH4]+

522.27445

217.9

[M+K]+

543.20379

200.4

[M+H-H2O]+

487.23789

200.9

[M+HCOO]-

549.23883

205.2

[M+CH3COO]-

563.25448

254.2

[M+Na-2H]-

525.21530

216.2

[M]+

504.24008

208.9

[M]-

504.24118

208.9

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

(2s)-2-[[2-(1-adamantyl)acetyl]amino]-5-[[n-(p-tolylsulfonyl)carbamimidoyl]amino]pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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