PubChemLite - Tak-363 (C28H28N2O5)

Structural Information

Molecular Formula

SMILES

C1C[C@]2(C3CC4=C5[C@@]2(CCN3CC6CC6)C([C@@H]1N7C(=O)C8=CC=CC=C8C7=O)OC5=C(C=C4)O)O

InChI

InChI=1S/C28H28N2O5/c31-20-8-7-16-13-21-28(34)10-9-19(30-25(32)17-3-1-2-4-18(17)26(30)33)24-27(28,22(16)23(20)35-24)11-12-29(21)14-15-5-6-15/h1-4,7-8,15,19,21,24,31,34H,5-6,9-14H2/t19-,21?,24?,27+,28-/m1/s1

InChIKey

DHAITNWJDOSRBU-RCSSWNHXSA-N

Compound name

2-[(4aS,7R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione

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]+	473.20711	211.6
[M+Na]+	495.18905	225.4
[M+NH4]+	490.23365	223.3
[M+K]+	511.16299	219.2
[M-H]-	471.19255	224.1
[M+Na-2H]-	493.17450	215.0
[M]+	472.19928	218.7
[M]-	472.20038	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.20711

211.6

[M+Na]+

495.18905

225.4

[M+NH4]+

490.23365

223.3

[M+K]+

511.16299

219.2

[M-H]-

471.19255

224.1

[M+Na-2H]-

493.17450

215.0

[M]+

472.19928

218.7

[M]-

472.20038

218.7

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

Tak-363

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe