CID 38178

38920-80-8

Structural Information

Molecular Formula
C30H48N2O2S2
SMILES
CC1=CC=CC=C1OCCCCCCNCCSSCCNCCCCCCOC2=CC=CC=C2C
InChI
InChI=1S/C30H48N2O2S2/c1-27-15-7-9-17-29(27)33-23-13-5-3-11-19-31-21-25-35-36-26-22-32-20-12-4-6-14-24-34-30-18-10-8-16-28(30)2/h7-10,15-18,31-32H,3-6,11-14,19-26H2,1-2H3
InChIKey
UXKGZQNMGCROQC-UHFFFAOYSA-N
Compound name
6-(2-methylphenoxy)-N-[2-[2-[6-(2-methylphenoxy)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.31573 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.323006 226.3
[M+Na]+ 555.304948 225.6
[M-H]- 531.308454 228.9
[M+NH4]+ 550.349553 231.8
[M+K]+ 571.278888 216.4
[M+H-H2O]+ 515.312990 215.0
[M+HCOO]- 577.313931 237.0
[M+CH3COO]- 591.329581 251.9
[M+Na-2H]- 553.290396 223.1
[M]+ 532.31518142 235.4
[M]- 532.31627858 235.4
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.