PubChemLite - 82560-58-5 (C26H42N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)COC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C

InChI

InChI=1S/C26H42N2O5S/c1-8-10-12-20(9-2)18-31-23(29)15-16-28(19(3)4)34-27(7)25(30)32-22-14-11-13-21-17-26(5,6)33-24(21)22/h11,13-14,19-20H,8-10,12,15-18H2,1-7H3

InChIKey

BSIJGBCSOQVMJI-UHFFFAOYSA-N

Compound name

2-ethylhexyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate

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]+	495.28871	227.1
[M+Na]+	517.27065	227.3
[M-H]-	493.27415	232.4
[M+NH4]+	512.31525	238.5
[M+K]+	533.24459	228.5
[M+H-H2O]+	477.27869	220.1
[M+HCOO]-	539.27963	239.0
[M+CH3COO]-	553.29528	251.3
[M+Na-2H]-	515.25610	221.5
[M]+	494.28088	239.1
[M]-	494.28198	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.28871

227.1

[M+Na]+

517.27065

227.3

[M-H]-

493.27415

232.4

[M+NH4]+

512.31525

238.5

[M+K]+

533.24459

228.5

[M+H-H2O]+

477.27869

220.1

[M+HCOO]-

539.27963

239.0

[M+CH3COO]-

553.29528

251.3

[M+Na-2H]-

515.25610

221.5

[M]+

494.28088

239.1

[M]-

494.28198

239.1

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

82560-58-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe