PubChemLite - Klerval (C26H45N5O6)

Structural Information

Molecular Formula

SMILES

CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N)C(=O)CCCC2CCNCC2

InChI

InChI=1S/C26H45N5O6/c1-2-31(23(33)10-6-9-18-11-13-28-14-12-18)17-22(32)29-21(16-24(34)35)26(37)30-20(25(27)36)15-19-7-4-3-5-8-19/h18-21,28H,2-17H2,1H3,(H2,27,36)(H,29,32)(H,30,37)(H,34,35)/t20-,21-/m0/s1

InChIKey

PWINFPFVCZSLBF-SFTDATJTSA-N

Compound name

(3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]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]+	524.34428	222.6
[M+Na]+	546.32622	212.9
[M-H]-	522.32972	221.2
[M+NH4]+	541.37082	222.6
[M+K]+	562.30016	213.6
[M+H-H2O]+	506.33426	212.6
[M+HCOO]-	568.33520	229.5
[M+CH3COO]-	582.35085	255.3
[M+Na-2H]-	544.31167	212.3
[M]+	523.33645	212.5
[M]-	523.33755	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.34428

222.6

[M+Na]+

546.32622

212.9

[M-H]-

522.32972

221.2

[M+NH4]+

541.37082

222.6

[M+K]+

562.30016

213.6

[M+H-H2O]+

506.33426

212.6

[M+HCOO]-

568.33520

229.5

[M+CH3COO]-

582.35085

255.3

[M+Na-2H]-

544.31167

212.3

[M]+

523.33645

212.5

[M]-

523.33755

212.5

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

Klerval

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe