PubChemLite - Sch 1630 (C27H46N2O4S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCOC(=O)C(C)(C)SC1=C(C=C(C=C1)C)SC(C)(C)C(=O)OCCN(CC)CC

InChI

InChI=1S/C27H46N2O4S2/c1-10-28(11-2)16-18-32-24(30)26(6,7)34-22-15-14-21(5)20-23(22)35-27(8,9)25(31)33-19-17-29(12-3)13-4/h14-15,20H,10-13,16-19H2,1-9H3

InChIKey

ZHCBKZNAOBXLDO-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 2-[2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfanyl-4-methylphenyl]sulfanyl-2-methylpropanoate

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]+	527.29718	230.9
[M+Na]+	549.27912	230.0
[M-H]-	525.28262	233.8
[M+NH4]+	544.32372	237.8
[M+K]+	565.25306	227.2
[M+H-H2O]+	509.28716	221.3
[M+HCOO]-	571.28810	237.2
[M+CH3COO]-	585.30375	257.4
[M+Na-2H]-	547.26457	226.0
[M]+	526.28935	243.1
[M]-	526.29045	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.29718

230.9

[M+Na]+

549.27912

230.0

[M-H]-

525.28262

233.8

[M+NH4]+

544.32372

237.8

[M+K]+

565.25306

227.2

[M+H-H2O]+

509.28716

221.3

[M+HCOO]-

571.28810

237.2

[M+CH3COO]-

585.30375

257.4

[M+Na-2H]-

547.26457

226.0

[M]+

526.28935

243.1

[M]-

526.29045

243.1

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

Sch 1630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe