PubChemLite - 82560-79-0 (C23H28N2O7S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN(SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C23H28N2O7S2/c1-6-30-20(26)15-25(34(28,29)18-12-10-16(2)11-13-18)33-24(5)22(27)31-19-9-7-8-17-14-23(3,4)32-21(17)19/h7-13H,6,14-15H2,1-5H3

InChIKey

SNSGHAGMHZNNPG-UHFFFAOYSA-N

Compound name

ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-(4-methylphenyl)sulfonylamino]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]+	509.14108	218.0
[M+Na]+	531.12302	221.8
[M-H]-	507.12652	227.1
[M+NH4]+	526.16762	228.6
[M+K]+	547.09696	222.2
[M+H-H2O]+	491.13106	211.5
[M+HCOO]-	553.13200	228.3
[M+CH3COO]-	567.14765	245.2
[M+Na-2H]-	529.10847	220.3
[M]+	508.13325	229.9
[M]-	508.13435	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.14108

218.0

[M+Na]+

531.12302

221.8

[M-H]-

507.12652

227.1

[M+NH4]+

526.16762

228.6

[M+K]+

547.09696

222.2

[M+H-H2O]+

491.13106

211.5

[M+HCOO]-

553.13200

228.3

[M+CH3COO]-

567.14765

245.2

[M+Na-2H]-

529.10847

220.3

[M]+

508.13325

229.9

[M]-

508.13435

229.9

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

82560-79-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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