PubChemLite - Sc-52012 (C25H30N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCC2=CC=C(C=C2)C(=N)N

InChI

InChI=1S/C25H30N4O6/c26-23(27)18-12-10-16(11-13-18)6-4-5-9-21(30)28-19(15-22(31)32)24(33)29-20(25(34)35)14-17-7-2-1-3-8-17/h1-3,7-8,10-13,19-20H,4-6,9,14-15H2,(H3,26,27)(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t19-,20-/m0/s1

InChIKey

VUUBSMRWDWDDPT-PMACEKPBSA-N

Compound name

(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic 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]+	483.22380	215.2
[M+Na]+	505.20574	211.9
[M-H]-	481.20924	216.7
[M+NH4]+	500.25034	217.9
[M+K]+	521.17968	210.5
[M+H-H2O]+	465.21378	205.0
[M+HCOO]-	527.21472	231.3
[M+CH3COO]-	541.23037	246.4
[M+Na-2H]-	503.19119	209.4
[M]+	482.21597	211.4
[M]-	482.21707	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.22380

215.2

[M+Na]+

505.20574

211.9

[M-H]-

481.20924

216.7

[M+NH4]+

500.25034

217.9

[M+K]+

521.17968

210.5

[M+H-H2O]+

465.21378

205.0

[M+HCOO]-

527.21472

231.3

[M+CH3COO]-

541.23037

246.4

[M+Na-2H]-

503.19119

209.4

[M]+

482.21597

211.4

[M]-

482.21707

211.4

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

Sc-52012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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