PubChemLite - Viquidacin (C25H29FN2O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=CN=C2C=C1)F)[C@H](CC[C@@H]3CCN(C[C@@H]3C(=O)O)CCSC4=CC=CS4)O

InChI

InChI=1S/C25H29FN2O4S2/c1-32-17-5-6-21-18(13-17)24(20(26)14-27-21)22(29)7-4-16-8-9-28(15-19(16)25(30)31)10-12-34-23-3-2-11-33-23/h2-3,5-6,11,13-14,16,19,22,29H,4,7-10,12,15H2,1H3,(H,30,31)/t16-,19+,22+/m1/s1

InChIKey

USGHRRVFKSLEJT-WVBUVRCRSA-N

Compound name

(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid

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]+	505.16255	212.8
[M+Na]+	527.14449	217.7
[M-H]-	503.14799	215.6
[M+NH4]+	522.18909	218.9
[M+K]+	543.11843	210.3
[M+H-H2O]+	487.15253	204.1
[M+HCOO]-	549.15347	215.0
[M+CH3COO]-	563.16912	218.1
[M+Na-2H]-	525.12994	207.6
[M]+	504.15472	215.8
[M]-	504.15582	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.16255

212.8

[M+Na]+

527.14449

217.7

[M-H]-

503.14799

215.6

[M+NH4]+

522.18909

218.9

[M+K]+

543.11843

210.3

[M+H-H2O]+

487.15253

204.1

[M+HCOO]-

549.15347

215.0

[M+CH3COO]-

563.16912

218.1

[M+Na-2H]-

525.12994

207.6

[M]+

504.15472

215.8

[M]-

504.15582

215.8

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

Viquidacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe