CID 3047527

2-propanol, 1-(4-(2-(cyclopentylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-, (e)-2-butenedioate (2:1) (salt)

Structural Information

Molecular Formula
C20H33NO3
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CCCC2)O
InChI
InChI=1S/C20H33NO3/c1-16(2)21-13-19(22)15-24-20-9-7-17(8-10-20)11-12-23-14-18-5-3-4-6-18/h7-10,16,18-19,21-22H,3-6,11-15H2,1-2H3
InChIKey
PWUCBVLHDKLBIN-UHFFFAOYSA-N
Compound name
1-[4-[2-(cyclopentylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.24603 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.253306 185.9
[M+Na]+ 358.235248 186.4
[M-H]- 334.238754 189.3
[M+NH4]+ 353.279853 199.7
[M+K]+ 374.209188 183.5
[M+H-H2O]+ 318.243290 177.7
[M+HCOO]- 380.244231 204.2
[M+CH3COO]- 394.259881 211.8
[M+Na-2H]- 356.220696 183.2
[M]+ 335.24548142 185.8
[M]- 335.24657858 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.