PubChemLite - Jte-952 (C30H34N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2CN(C2)C(=O)C3=NC=CC(=C3)COC[C@H](CO)O)OCC4=CC=C(C=C4)C5CC5

InChI

InChI=1S/C30H34N2O6/c1-36-29-13-24(8-9-28(29)38-18-20-2-4-22(5-3-20)23-6-7-23)25-14-32(15-25)30(35)27-12-21(10-11-31-27)17-37-19-26(34)16-33/h2-5,8-13,23,25-26,33-34H,6-7,14-19H2,1H3/t26-/m0/s1

InChIKey

LTTJGQBDGMNWHJ-SANMLTNESA-N

Compound name

[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[[(2S)-2,3-dihydroxypropoxy]methyl]pyridin-2-yl]methanone

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]+	519.24898	220.7
[M+Na]+	541.23092	222.9
[M-H]-	517.23442	229.0
[M+NH4]+	536.27552	211.5
[M+K]+	557.20486	220.9
[M+H-H2O]+	501.23896	203.2
[M+HCOO]-	563.23990	233.1
[M+CH3COO]-	577.25555	243.5
[M+Na-2H]-	539.21637	216.6
[M]+	518.24115	233.3
[M]-	518.24225	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.24898

220.7

[M+Na]+

541.23092

222.9

[M-H]-

517.23442

229.0

[M+NH4]+

536.27552

211.5

[M+K]+

557.20486

220.9

[M+H-H2O]+

501.23896

203.2

[M+HCOO]-

563.23990

233.1

[M+CH3COO]-

577.25555

243.5

[M+Na-2H]-

539.21637

216.6

[M]+

518.24115

233.3

[M]-

518.24225

233.3

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

Jte-952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe