PubChemLite - 90293-55-3 (C26H41N5O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OC(=O)N(C)SN(C)C(=O)O/N=C(/C(=N/OC)/C)\C(=O)N(C)C

InChI

InChI=1S/C26H41N5O6S/c1-8-9-10-11-12-13-14-15-21-16-18-22(19-17-21)36-25(33)30(5)38-31(6)26(34)37-28-23(20(2)27-35-7)24(32)29(3)4/h16-19H,8-15H2,1-7H3/b27-20+,28-23-

InChIKey

HMKCSRYHTWAGDB-BZUKKUDCSA-N

Compound name

(4-nonylphenyl) 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]+	552.28508	240.8
[M+Na]+	574.26702	270.8
[M-H]-	550.27052	261.5
[M+NH4]+	569.31162	269.9
[M+K]+	590.24096	240.6
[M+H-H2O]+	534.27506	228.8
[M+HCOO]-	596.27600	250.9
[M+CH3COO]-	610.29165	273.3
[M+Na-2H]-	572.25247	234.4
[M]+	551.27725	246.9
[M]-	551.27835	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.28508

240.8

[M+Na]+

574.26702

270.8

[M-H]-

550.27052

261.5

[M+NH4]+

569.31162

269.9

[M+K]+

590.24096

240.6

[M+H-H2O]+

534.27506

228.8

[M+HCOO]-

596.27600

250.9

[M+CH3COO]-

610.29165

273.3

[M+Na-2H]-

572.25247

234.4

[M]+

551.27725

246.9

[M]-

551.27835

246.9

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

90293-55-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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