CID 3070893

1-(alpha-hydroxyethyl)-2,5-bis(2-hydroxy-3-isopropylaminopropoxy)benzene dihydrochloride

Structural Information

Molecular Formula
C20H36N2O5
SMILES
CC(C)NCC(COC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(C)O)O
InChI
InChI=1S/C20H36N2O5/c1-13(2)21-9-16(24)11-26-18-6-7-20(19(8-18)15(5)23)27-12-17(25)10-22-14(3)4/h6-8,13-17,21-25H,9-12H2,1-5H3
InChIKey
ZMKKHUSZYBJJDN-UHFFFAOYSA-N
Compound name
1-[3-(1-hydroxyethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.26242 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.26970 197.8
[M+Na]+ 407.25164 197.3
[M-H]- 383.25514 195.8
[M+NH4]+ 402.29624 206.4
[M+K]+ 423.22558 196.5
[M+H-H2O]+ 367.25968 189.8
[M+HCOO]- 429.26062 212.2
[M+CH3COO]- 443.27627 224.6
[M+Na-2H]- 405.23709 192.0
[M]+ 384.26187 199.2
[M]- 384.26297 199.2
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.