PubChemLite - Tas-114 (C21H29N3O6S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=CC=C1)OC2CCCC2)NS(=O)(=O)CCCOCN3C=CC(=O)NC3=O

InChI

InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1

InChIKey

AMCGLRWKUQPNKD-MRXNPFEDSA-N

Compound name

N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

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]+	452.18498	203.9
[M+Na]+	474.16692	207.8
[M-H]-	450.17042	209.1
[M+NH4]+	469.21152	210.5
[M+K]+	490.14086	203.1
[M+H-H2O]+	434.17496	194.5
[M+HCOO]-	496.17590	216.4
[M+CH3COO]-	510.19155	225.7
[M+Na-2H]-	472.15237	203.2
[M]+	451.17715	207.2
[M]-	451.17825	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.18498

203.9

[M+Na]+

474.16692

207.8

[M-H]-

450.17042

209.1

[M+NH4]+

469.21152

210.5

[M+K]+

490.14086

203.1

[M+H-H2O]+

434.17496

194.5

[M+HCOO]-

496.17590

216.4

[M+CH3COO]-

510.19155

225.7

[M+Na-2H]-

472.15237

203.2

[M]+

451.17715

207.2

[M]-

451.17825

207.2

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

Tas-114

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe