PubChemLite - 6,11-dioxa-3-thia-2,4,7,10-tetraazadodeca-7,9-dienoic acid, 8-((dimethylamino)carbonyl)-5-oxo-2,4,9-trimethyl-, 1-naphthalenyl ester (C21H25N5O6S)

Structural Information

Molecular Formula

SMILES

C/C(=N\OC)/C(=N/OC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=CC=CC=C21)/C(=O)N(C)C

InChI

InChI=1S/C21H25N5O6S/c1-14(22-30-6)18(19(27)24(2)3)23-32-21(29)26(5)33-25(4)20(28)31-17-13-9-11-15-10-7-8-12-16(15)17/h7-13H,1-6H3/b22-14+,23-18-

InChIKey

CHVLYORQKHLELC-UQLQFLEESA-N

Compound name

naphthalen-1-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]+	476.15984	212.5
[M+Na]+	498.14178	212.5
[M-H]-	474.14528	221.7
[M+NH4]+	493.18638	222.2
[M+K]+	514.11572	216.4
[M+H-H2O]+	458.14982	201.9
[M+HCOO]-	520.15076	233.4
[M+CH3COO]-	534.16641	257.3
[M+Na-2H]-	496.12723	212.4
[M]+	475.15201	222.8
[M]-	475.15311	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.15984

212.5

[M+Na]+

498.14178

212.5

[M-H]-

474.14528

221.7

[M+NH4]+

493.18638

222.2

[M+K]+

514.11572

216.4

[M+H-H2O]+

458.14982

201.9

[M+HCOO]-

520.15076

233.4

[M+CH3COO]-

534.16641

257.3

[M+Na-2H]-

496.12723

212.4

[M]+

475.15201

222.8

[M]-

475.15311

222.8

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-, 1-naphthalenyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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