PubChemLite - 82560-38-1 (C28H40N2O7S)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(CC(=O)OC3CCCCC3)CC(=O)OC4CCCCC4)C

InChI

InChI=1S/C28H40N2O7S/c1-28(2)17-20-11-10-16-23(26(20)37-28)36-27(33)29(3)38-30(18-24(31)34-21-12-6-4-7-13-21)19-25(32)35-22-14-8-5-9-15-22/h10-11,16,21-22H,4-9,12-15,17-19H2,1-3H3

InChIKey

INEYXTXEPLTSLF-UHFFFAOYSA-N

Compound name

cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]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]+	549.26288	229.1
[M+Na]+	571.24482	225.1
[M-H]-	547.24832	238.5
[M+NH4]+	566.28942	236.5
[M+K]+	587.21876	227.3
[M+H-H2O]+	531.25286	220.9
[M+HCOO]-	593.25380	236.4
[M+CH3COO]-	607.26945	253.9
[M+Na-2H]-	569.23027	224.4
[M]+	548.25505	231.2
[M]-	548.25615	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.26288

229.1

[M+Na]+

571.24482

225.1

[M-H]-

547.24832

238.5

[M+NH4]+

566.28942

236.5

[M+K]+

587.21876

227.3

[M+H-H2O]+

531.25286

220.9

[M+HCOO]-

593.25380

236.4

[M+CH3COO]-

607.26945

253.9

[M+Na-2H]-

569.23027

224.4

[M]+

548.25505

231.2

[M]-

548.25615

231.2

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

82560-38-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe