PubChemLite - 77248-42-1 (C24H28N2O7S)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCS(=O)CNC(=O)OC3=CC=CC4=C3OC(C4)(C)C)C

InChI

InChI=1S/C24H28N2O7S/c1-23(2)11-15-7-5-9-17(19(15)32-23)30-21(27)25-13-34(29)14-26-22(28)31-18-10-6-8-16-12-24(3,4)33-20(16)18/h5-10H,11-14H2,1-4H3,(H,25,27)(H,26,28)

InChIKey

BMDUNRRKTQQENX-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonylamino]methylsulfinylmethyl]carbamate

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]+	489.16898	212.3
[M+Na]+	511.15092	217.7
[M-H]-	487.15442	221.5
[M+NH4]+	506.19552	226.2
[M+K]+	527.12486	218.2
[M+H-H2O]+	471.15896	208.1
[M+HCOO]-	533.15990	225.4
[M+CH3COO]-	547.17555	238.7
[M+Na-2H]-	509.13637	214.2
[M]+	488.16115	222.0
[M]-	488.16225	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.16898

212.3

[M+Na]+

511.15092

217.7

[M-H]-

487.15442

221.5

[M+NH4]+

506.19552

226.2

[M+K]+

527.12486

218.2

[M+H-H2O]+

471.15896

208.1

[M+HCOO]-

533.15990

225.4

[M+CH3COO]-

547.17555

238.7

[M+Na-2H]-

509.13637

214.2

[M]+

488.16115

222.0

[M]-

488.16225

222.0

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

77248-42-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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