PubChemLite - 79006-76-1 (C29H38N6O8S4)

Structural Information

Molecular Formula

SMILES

C/C(=N\OC(=O)N(SN(C(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)(C)C)C)C)/SC

InChI

InChI=1S/C29H38N6O8S4/c1-19(44-9)30-42-27(38)34(7)46-32(5)25(36)40-23-15-11-21(12-16-23)29(3,4)22-13-17-24(18-14-22)41-26(37)33(6)47-35(8)28(39)43-31-20(2)45-10/h11-18H,1-10H3/b30-19+,31-20+

InChIKey

JJMZASHUNYULKS-LVXWCJCWSA-N

Compound name

methyl (1E)-N-[methyl-[methyl-[4-[2-[4-[methyl-[methyl-[(E)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]propan-2-yl]phenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate

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]+	727.17068	268.4
[M+Na]+	749.15262	261.1
[M-H]-	725.15612	273.6
[M+NH4]+	744.19722	265.7
[M+K]+	765.12656	259.5
[M+H-H2O]+	709.16066	255.6
[M+HCOO]-	771.16160	268.1
[M+CH3COO]-	785.17725	292.0
[M+Na-2H]-	747.13807	271.8
[M]+	726.16285	276.6
[M]-	726.16395	276.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.17068

268.4

[M+Na]+

749.15262

261.1

[M-H]-

725.15612

273.6

[M+NH4]+

744.19722

265.7

[M+K]+

765.12656

259.5

[M+H-H2O]+

709.16066

255.6

[M+HCOO]-

771.16160

268.1

[M+CH3COO]-

785.17725

292.0

[M+Na-2H]-

747.13807

271.8

[M]+

726.16285

276.6

[M]-

726.16395

276.6

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

79006-76-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe