CID 3078321

120656-45-3

Structural Information

Molecular Formula
C21H31NO3S
SMILES
CCC(CCCC1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CS2)N(C)C
InChI
InChI=1S/C21H31NO3S/c1-7-21(22(2)3,19-11-9-13-26-19)12-8-10-16-14-17(23-4)20(25-6)18(15-16)24-5/h9,11,13-15H,7-8,10,12H2,1-6H3
InChIKey
IRVSXFXWSUCMQE-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-thiophen-2-yl-6-(3,4,5-trimethoxyphenyl)hexan-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

377.20245 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.20973 194.7
[M+Na]+ 400.19167 200.3
[M-H]- 376.19517 202.6
[M+NH4]+ 395.23627 209.8
[M+K]+ 416.16561 197.8
[M+H-H2O]+ 360.19971 186.8
[M+HCOO]- 422.20065 212.9
[M+CH3COO]- 436.21630 224.5
[M+Na-2H]- 398.17712 192.8
[M]+ 377.20190 204.8
[M]- 377.20300 204.8
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

patents stripe