PubChemLite - Onc1-13b (C22H16F4N4O3S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)[C@]23CCOC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)F

InChI

InChI=1S/C22H16F4N4O3S/c1-28-18(31)15-5-4-14(9-17(15)23)30-20(34)29(19(32)21(30)6-7-33-11-21)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-5,8-9H,6-7,11H2,1H3,(H,28,31)/t21-/m1/s1

InChIKey

QKKPJFTYJCXESR-OAQYLSRUSA-N

Compound name

4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluoro-N-methylbenzamide

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]+	493.09520	205.4
[M+Na]+	515.07714	212.1
[M+NH4]+	510.12174	205.7
[M+K]+	531.05108	204.3
[M-H]-	491.08064	196.9
[M+Na-2H]-	513.06259	205.0
[M]+	492.08737	203.3
[M]-	492.08847	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.09520

205.4

[M+Na]+

515.07714

212.1

[M+NH4]+

510.12174

205.7

[M+K]+

531.05108

204.3

[M-H]-

491.08064

196.9

[M+Na-2H]-

513.06259

205.0

[M]+

492.08737

203.3

[M]-

492.08847

203.3

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

Onc1-13b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe