PubChemLite - Td-1211 (C26H39N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN(CCN2[C@@H]3CC[C@H]2CC(C3)C4=CC(=CC=C4)C(=O)N)C(=O)[C@H](CO)O

InChI

InChI=1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/t21?,22-,23+,24-/m0/s1

InChIKey

ATLYLVPZNWDJBW-NHYNNZIHSA-N

Compound name

3-[(1S,5R)-8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	458.30135	209.6
[M+Na]+	480.28329	205.7
[M-H]-	456.28679	212.2
[M+NH4]+	475.32789	217.0
[M+K]+	496.25723	202.4
[M+H-H2O]+	440.29133	200.4
[M+HCOO]-	502.29227	216.9
[M+CH3COO]-	516.30792	238.5
[M+Na-2H]-	478.26874	202.5
[M]+	457.29352	201.1
[M]-	457.29462	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.30135

209.6

[M+Na]+

480.28329

205.7

[M-H]-

456.28679

212.2

[M+NH4]+

475.32789

217.0

[M+K]+

496.25723

202.4

[M+H-H2O]+

440.29133

200.4

[M+HCOO]-

502.29227

216.9

[M+CH3COO]-

516.30792

238.5

[M+Na-2H]-

478.26874

202.5

[M]+

457.29352

201.1

[M]-

457.29462

201.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Td-1211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe