PubChemLite - 82560-36-9 (C22H32N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)CN(CC(=O)OC(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C

InChI

InChI=1S/C22H32N2O7S/c1-14(2)28-18(25)12-24(13-19(26)29-15(3)4)32-23(7)21(27)30-17-10-8-9-16-11-22(5,6)31-20(16)17/h8-10,14-15H,11-13H2,1-7H3

InChIKey

BXFAHONTORDGCD-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-(2-oxo-2-propan-2-yloxyethyl)amino]acetate

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]+	469.20030	212.9
[M+Na]+	491.18224	214.3
[M-H]-	467.18574	219.0
[M+NH4]+	486.22684	225.0
[M+K]+	507.15618	217.9
[M+H-H2O]+	451.19028	206.8
[M+HCOO]-	513.19122	225.8
[M+CH3COO]-	527.20687	243.7
[M+Na-2H]-	489.16769	209.2
[M]+	468.19247	225.1
[M]-	468.19357	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.20030

212.9

[M+Na]+

491.18224

214.3

[M-H]-

467.18574

219.0

[M+NH4]+

486.22684

225.0

[M+K]+

507.15618

217.9

[M+H-H2O]+

451.19028

206.8

[M+HCOO]-

513.19122

225.8

[M+CH3COO]-

527.20687

243.7

[M+Na-2H]-

489.16769

209.2

[M]+

468.19247

225.1

[M]-

468.19357

225.1

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

82560-36-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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