CID 3072985

4-(2-hydroxy-3-tert-butylaminopropoxy)indolyl-3-acetic acid methylester hydrochloride

Structural Information

Molecular Formula
C18H26N2O4
SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1C(=CN2)CC(=O)OC)O
InChI
InChI=1S/C18H26N2O4/c1-18(2,3)20-10-13(21)11-24-15-7-5-6-14-17(15)12(9-19-14)8-16(22)23-4/h5-7,9,13,19-21H,8,10-11H2,1-4H3
InChIKey
DSDHXXJVMWOWQP-UHFFFAOYSA-N
Compound name
methyl 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.18927 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.19655 181.7
[M+Na]+ 357.17849 187.1
[M-H]- 333.18199 182.2
[M+NH4]+ 352.22309 195.5
[M+K]+ 373.15243 184.0
[M+H-H2O]+ 317.18653 174.9
[M+HCOO]- 379.18747 199.3
[M+CH3COO]- 393.20312 208.7
[M+Na-2H]- 355.16394 183.8
[M]+ 334.18872 185.6
[M]- 334.18982 185.6
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.