PubChemLite - 6,11-dioxa-3-thia-2,4,7,10-tetraazadodeca-7,9-dienoic acid, 8-((dimethylamino)carbonyl)-5-oxo-2,4,9-trimethyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester (C21H29N5O7S)

Structural Information

Molecular Formula

SMILES

C/C(=N\OC)/C(=N/OC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C)/C(=O)N(C)C

InChI

InChI=1S/C21H29N5O7S/c1-13(22-30-8)16(18(27)24(4)5)23-33-20(29)26(7)34-25(6)19(28)31-15-11-9-10-14-12-21(2,3)32-17(14)15/h9-11H,12H2,1-8H3/b22-13+,23-16-

InChIKey

PDJHIDPHJDOGAI-XDXQBRSXSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(Z)-[(3E)-1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate

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]+	496.18605	218.2
[M+Na]+	518.16799	218.7
[M-H]-	494.17149	228.1
[M+NH4]+	513.21259	229.8
[M+K]+	534.14193	224.8
[M+H-H2O]+	478.17603	210.5
[M+HCOO]-	540.17697	237.7
[M+CH3COO]-	554.19262	260.7
[M+Na-2H]-	516.15344	217.5
[M]+	495.17822	230.7
[M]-	495.17932	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.18605

218.2

[M+Na]+

518.16799

218.7

[M-H]-

494.17149

228.1

[M+NH4]+

513.21259

229.8

[M+K]+

534.14193

224.8

[M+H-H2O]+

478.17603

210.5

[M+HCOO]-

540.17697

237.7

[M+CH3COO]-

554.19262

260.7

[M+Na-2H]-

516.15344

217.5

[M]+

495.17822

230.7

[M]-

495.17932

230.7

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

6,11-dioxa-3-thia-2,4,7,10-tetraazadodeca-7,9-dienoic acid, 8-((dimethylamino)carbonyl)-5-oxo-2,4,9-trimethyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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