CID 38174

38920-78-4

Structural Information

Molecular Formula
C28H44N2O2S2
SMILES
CC1=CC(=C(C=C1)C)OCCCCNCCSSCCNCCCCOC2=C(C=CC(=C2)C)C
InChI
InChI=1S/C28H44N2O2S2/c1-23-9-11-25(3)27(21-23)31-17-7-5-13-29-15-19-33-34-20-16-30-14-6-8-18-32-28-22-24(2)10-12-26(28)4/h9-12,21-22,29-30H,5-8,13-20H2,1-4H3
InChIKey
MTOHLTDXNXBNJC-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylphenoxy)-N-[2-[2-[4-(2,5-dimethylphenoxy)butylamino]ethyldisulfanyl]ethyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.28442 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.29170 220.3
[M+Na]+ 527.27364 222.0
[M-H]- 503.27714 224.0
[M+NH4]+ 522.31824 227.5
[M+K]+ 543.24758 213.3
[M+H-H2O]+ 487.28168 209.7
[M+HCOO]- 549.28262 231.3
[M+CH3COO]- 563.29827 248.8
[M+Na-2H]- 525.25909 216.5
[M]+ 504.28387 229.6
[M]- 504.28497 229.6
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.