PubChemLite - Vx-166 (C22H21F4N3O8)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)N2C=CC=C(C2=O)NC(=O)OC

InChI

InChI=1S/C22H21F4N3O8/c1-3-14(29-6-4-5-12(21(29)34)28-22(35)36-2)20(33)27-13(8-16(31)32)15(30)9-37-19-17(25)10(23)7-11(24)18(19)26/h4-7,13-14H,3,8-9H2,1-2H3,(H,27,33)(H,28,35)(H,31,32)/t13-,14-/m0/s1

InChIKey

WQNDPVUOABHOHK-KBPBESRZSA-N

Compound name

(3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxopyridin-1-yl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic 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]+	532.13374	214.3
[M+Na]+	554.11568	219.0
[M-H]-	530.11918	213.4
[M+NH4]+	549.16028	216.6
[M+K]+	570.08962	217.7
[M+H-H2O]+	514.12372	201.2
[M+HCOO]-	576.12466	227.3
[M+CH3COO]-	590.14031	251.8
[M+Na-2H]-	552.10113	206.6
[M]+	531.12591	215.3
[M]-	531.12701	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.13374

214.3

[M+Na]+

554.11568

219.0

[M-H]-

530.11918

213.4

[M+NH4]+

549.16028

216.6

[M+K]+

570.08962

217.7

[M+H-H2O]+

514.12372

201.2

[M+HCOO]-

576.12466

227.3

[M+CH3COO]-

590.14031

251.8

[M+Na-2H]-

552.10113

206.6

[M]+

531.12591

215.3

[M]-

531.12701

215.3

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

Vx-166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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