CID 55614

Brn 4549862

Structural Information

Molecular Formula
C22H38N2O5
SMILES
CC(=O)C1=C(C=C(C=C1)OCC(CNC(C)(C)C)O)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C22H38N2O5/c1-15(25)19-9-8-18(28-13-16(26)11-23-21(2,3)4)10-20(19)29-14-17(27)12-24-22(5,6)7/h8-10,16-17,23-24,26-27H,11-14H2,1-7H3
InChIKey
LTFYYNVFBBJXJP-UHFFFAOYSA-N
Compound name
1-[2,4-bis[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.27808 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.28536 202.7
[M+Na]+ 433.26730 203.5
[M-H]- 409.27080 202.4
[M+NH4]+ 428.31190 211.5
[M+K]+ 449.24124 202.6
[M+H-H2O]+ 393.27534 195.6
[M+HCOO]- 455.27628 217.0
[M+CH3COO]- 469.29193 229.7
[M+Na-2H]- 431.25275 201.5
[M]+ 410.27753 206.2
[M]- 410.27863 206.2
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.