CID 24843806

Sch 1630

Structural Information

Molecular Formula
C27H46N2O4S2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.2899 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.29718 230.8
[M+Na]+ 549.27912 234.6
[M+NH4]+ 544.32372 234.1
[M+K]+ 565.25306 227.3
[M-H]- 525.28262 230.4
[M+Na-2H]- 547.26457 231.2
[M]+ 526.28935 232.0
[M]- 526.29045 232.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.