200190-89-2 (C27H36N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC3=CC=CC=C3)N)C

InChI

InChI=1S/C27H36N4O7S/c1-16-17(2)23(18(3)20-14-27(4,5)38-22(16)20)39(35,36)31-25(28)29-13-9-12-21(24(32)33)30-26(34)37-15-19-10-7-6-8-11-19/h6-8,10-11,21H,9,12-15H2,1-5H3,(H,30,34)(H,32,33)(H3,28,29,31)/t21-/m0/s1

InChIKey

YBLFBAMLWBGRMI-NRFANRHFSA-N

Compound name

(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)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]+	561.237746	232.6
[M+Na]+	583.219688	233.8
[M-H]-	559.223194	238.8
[M+NH4]+	578.264293	238.8
[M+K]+	599.193628	233.4
[M+H-H2O]+	543.227730	225.4
[M+HCOO]-	605.228671	245.0
[M+CH3COO]-	619.244321	261.5
[M+Na-2H]-	581.205136	232.1
[M]+	560.22992142	238.9
[M]-	560.23101858	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.237746

232.6

[M+Na]+

583.219688

233.8

[M-H]-

559.223194

238.8

[M+NH4]+

578.264293

238.8

[M+K]+

599.193628

233.4

[M+H-H2O]+

543.227730

225.4

[M+HCOO]-

605.228671

245.0

[M+CH3COO]-

619.244321

261.5

[M+Na-2H]-

581.205136

232.1

[M]+

560.22992142

238.9

[M]-

560.23101858

238.9

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

200190-89-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe