PubChemLite - 87767-48-4 (C31H38N6O8S6)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)OC(=O)N(SN(C(=O)O/N=C/2\SCCSC2)C)C)(C3=CC=C(C=C3)OC(=O)N(SN(C(=O)O/N=C/4\SCCSC4)C)C)C

InChI

InChI=1S/C31H38N6O8S6/c1-31(2,21-7-11-23(12-8-21)42-27(38)34(3)50-36(5)29(40)44-32-25-19-46-15-17-48-25)22-9-13-24(14-10-22)43-28(39)35(4)51-37(6)30(41)45-33-26-20-47-16-18-49-26/h7-14H,15-20H2,1-6H3/b32-25-,33-26-

InChIKey

OEPNTWXGGNCJHX-MKHSXDCDSA-N

Compound name

[4-[2-[4-[[[(Z)-1,4-dithian-2-ylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyphenyl]propan-2-yl]phenyl] N-[[(Z)-1,4-dithian-2-ylideneamino]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]+	815.11482	278.1
[M+Na]+	837.09676	267.8
[M-H]-	813.10026	279.4
[M+NH4]+	832.14136	270.4
[M+K]+	853.07070	259.6
[M+H-H2O]+	797.10480	267.3
[M+HCOO]-	859.10574	264.7
[M+CH3COO]-	873.12139	291.5
[M+Na-2H]-	835.08221	291.7
[M]+	814.10699	269.7
[M]-	814.10809	269.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

815.11482

278.1

[M+Na]+

837.09676

267.8

[M-H]-

813.10026

279.4

[M+NH4]+

832.14136

270.4

[M+K]+

853.07070

259.6

[M+H-H2O]+

797.10480

267.3

[M+HCOO]-

859.10574

264.7

[M+CH3COO]-

873.12139

291.5

[M+Na-2H]-

835.08221

291.7

[M]+

814.10699

269.7

[M]-

814.10809

269.7

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

87767-48-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe