CID 5496239

272123-05-4

Structural Information

Molecular Formula
C30H46NO2S
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)OC2=CC=C(C=C2)[S+](C)C
InChI
InChI=1S/C30H45NO2S/c1-4-5-6-7-8-9-10-11-12-13-17-20-29(32)31-30(25-26-18-15-14-16-19-26)33-27-21-23-28(24-22-27)34(2)3/h14-16,18-19,21-24,30H,4-13,17,20,25H2,1-3H3/p+1/t30-/m1/s1
InChIKey
HZQBNZXJMPRYIF-SSEXGKCCSA-O
Compound name
dimethyl-[4-[(1R)-2-phenyl-1-(tetradecanoylamino)ethoxy]phenyl]sulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.32492 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.33220 229.1
[M+Na]+ 507.31414 227.5
[M-H]- 483.31764 232.7
[M+NH4]+ 502.35874 235.8
[M+K]+ 523.28808 215.6
[M+H-H2O]+ 467.32218 221.0
[M+HCOO]- 529.32312 240.9
[M+CH3COO]- 543.33877 236.7
[M+Na-2H]- 505.29959 224.8
[M]+ 484.32437 234.0
[M]- 484.32547 234.0
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.