CID 40646

Brn 2757180

Structural Information

Molecular Formula
C18H29NO4
SMILES
CC1=C(C(=C(C=C1)C(C)C)OCC(CNC(C)C)O)C(=O)OC
InChI
InChI=1S/C18H29NO4/c1-11(2)15-8-7-13(5)16(18(21)22-6)17(15)23-10-14(20)9-19-12(3)4/h7-8,11-12,14,19-20H,9-10H2,1-6H3
InChIKey
JNLHPPFPJXHLKE-UHFFFAOYSA-N
Compound name
methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]-6-methyl-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.20966 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.216936 180.3
[M+Na]+ 346.198878 184.4
[M-H]- 322.202384 182.1
[M+NH4]+ 341.243483 193.9
[M+K]+ 362.172818 183.4
[M+H-H2O]+ 306.206920 173.3
[M+HCOO]- 368.207861 198.4
[M+CH3COO]- 382.223511 214.6
[M+Na-2H]- 344.184326 176.6
[M]+ 323.20911142 184.5
[M]- 323.21020858 184.5
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.