PubChemLite - Nsc14538 (C20H32N4O4S12)

Structural Information

Molecular Formula

SMILES

CC1CN2COC(=S)SSSSC(=S)OCN3CC(N(CC3C)COC(=S)SSSSC(=S)OCN1CC2C)C

InChI

InChI=1S/C20H32N4O4S12/c1-13-5-22-10-26-18(30)34-38-40-36-20(32)28-12-24-8-15(3)23(7-16(24)4)11-27-19(31)35-39-37-33-17(29)25-9-21(13)6-14(22)2/h13-16H,5-12H2,1-4H3

InChIKey

CNXDCVKXEBOWPA-UHFFFAOYSA-N

Compound name

13,27,29,31-tetramethyl-3,10,17,24-tetraoxa-5,6,7,8,19,20,21,22-octathia-1,12,15,26-tetrazatricyclo[24.2.2.212,15]dotriacontane-4,9,18,23-tetrathione

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]+	776.91448	276.5
[M+Na]+	798.89642	269.0
[M-H]-	774.89992	253.7
[M+NH4]+	793.94102	269.5
[M+K]+	814.87036	267.5
[M+H-H2O]+	758.90446	280.6
[M+HCOO]-	820.90540	249.7
[M+CH3COO]-	834.92105	261.5
[M+Na-2H]-	796.88187	287.3
[M]+	775.90665	256.3
[M]-	775.90775	256.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.91448

276.5

[M+Na]+

798.89642

269.0

[M-H]-

774.89992

253.7

[M+NH4]+

793.94102

269.5

[M+K]+

814.87036

267.5

[M+H-H2O]+

758.90446

280.6

[M+HCOO]-

820.90540

249.7

[M+CH3COO]-

834.92105

261.5

[M+Na-2H]-

796.88187

287.3

[M]+

775.90665

256.3

[M]-

775.90775

256.3

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

Nsc14538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe