PubChemLite - Chembl420133 (C24H26F2N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)C1=CC(=CC=C1)OC2=CC=CC=C2

InChI

InChI=1S/C24H26F2N2O6/c1-14(2)11-19(23(31)27-18(13-20(25)26)21(29)24(32)33)28-22(30)15-7-6-10-17(12-15)34-16-8-4-3-5-9-16/h3-10,12,14,18-20H,11,13H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/t18-,19-/m0/s1

InChIKey

PISWRINUGGUVRU-OALUTQOASA-N

Compound name

(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[(3-phenoxybenzoyl)amino]pentanoyl]amino]-2-oxopentanoic 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]+	477.18318	211.2
[M+Na]+	499.16512	210.3
[M-H]-	475.16862	212.1
[M+NH4]+	494.20972	215.8
[M+K]+	515.13906	209.3
[M+H-H2O]+	459.17316	200.0
[M+HCOO]-	521.17410	224.5
[M+CH3COO]-	535.18975	241.4
[M+Na-2H]-	497.15057	203.7
[M]+	476.17535	209.3
[M]-	476.17645	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.18318

211.2

[M+Na]+

499.16512

210.3

[M-H]-

475.16862

212.1

[M+NH4]+

494.20972

215.8

[M+K]+

515.13906

209.3

[M+H-H2O]+

459.17316

200.0

[M+HCOO]-

521.17410

224.5

[M+CH3COO]-

535.18975

241.4

[M+Na-2H]-

497.15057

203.7

[M]+

476.17535

209.3

[M]-

476.17645

209.3

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

Chembl420133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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