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]+ 533.32301 226.3
[M+Na]+ 555.30495 225.6
[M-H]- 531.30845 228.9
[M+NH4]+ 550.34955 231.8
[M+K]+ 571.27889 216.4
[M+H-H2O]+ 515.31299 215.0
[M+HCOO]- 577.31393 237.0
[M+CH3COO]- 591.32958 251.9
[M+Na-2H]- 553.29040 223.1
[M]+ 532.31518 235.4
[M]- 532.31628 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.