PubChemLite - 160138-41-0 (C24H35N5O8S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N1CCS(=O)(=O)CC1)NC(=O)[C@H](CC(=O)O)NC(=O)CCCOC2=CC=C(C=C2)C(=N)N

InChI

InChI=1S/C24H35N5O8S/c1-15(2)21(24(34)29-9-12-38(35,36)13-10-29)28-23(33)18(14-20(31)32)27-19(30)4-3-11-37-17-7-5-16(6-8-17)22(25)26/h5-8,15,18,21H,3-4,9-14H2,1-2H3,(H3,25,26)(H,27,30)(H,28,33)(H,31,32)/t18-,21-/m0/s1

InChIKey

FPOQHPVEVPIFME-RXVVDRJESA-N

Compound name

(3S)-3-[4-(4-carbamimidoylphenoxy)butanoylamino]-4-[[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]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]+	554.22792	221.6
[M+Na]+	576.20986	217.0
[M-H]-	552.21336	221.7
[M+NH4]+	571.25446	222.9
[M+K]+	592.18380	217.5
[M+H-H2O]+	536.21790	213.4
[M+HCOO]-	598.21884	228.3
[M+CH3COO]-	612.23449	257.3
[M+Na-2H]-	574.19531	216.1
[M]+	553.22009	219.7
[M]-	553.22119	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.22792

221.6

[M+Na]+

576.20986

217.0

[M-H]-

552.21336

221.7

[M+NH4]+

571.25446

222.9

[M+K]+

592.18380

217.5

[M+H-H2O]+

536.21790

213.4

[M+HCOO]-

598.21884

228.3

[M+CH3COO]-

612.23449

257.3

[M+Na-2H]-

574.19531

216.1

[M]+

553.22009

219.7

[M]-

553.22119

219.7

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

160138-41-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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