PubChemLite - Zotatifin (C28H29N3O5)

Structural Information

Molecular Formula

SMILES

CN(C)C[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(N=C(C=C3O2)OC)OC)O)C4=CC=C(C=C4)C#N)C5=CC=CC=C5

InChI

InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3/t20-,23-,25-,27+,28+/m1/s1

InChIKey

QYCXWOACFWMQFO-WZWZCULESA-N

Compound name

4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

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]+	488.21800	211.6
[M+Na]+	510.19994	222.9
[M+NH4]+	505.24454	216.8
[M+K]+	526.17388	213.6
[M-H]-	486.20344	209.8
[M+Na-2H]-	508.18539	214.9
[M]+	487.21017	212.2
[M]-	487.21127	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.21800

211.6

[M+Na]+

510.19994

222.9

[M+NH4]+

505.24454

216.8

[M+K]+

526.17388

213.6

[M-H]-

486.20344

209.8

[M+Na-2H]-

508.18539

214.9

[M]+

487.21017

212.2

[M]-

487.21127

212.2

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

Zotatifin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe