PubChemLite - Chembl115275 (C21H28F2N2O8)

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=C(C(=C(C=C1)OC)OC)OC

InChI

InChI=1S/C21H28F2N2O8/c1-10(2)8-13(20(28)24-12(9-15(22)23)16(26)21(29)30)25-19(27)11-6-7-14(31-3)18(33-5)17(11)32-4/h6-7,10,12-13,15H,8-9H2,1-5H3,(H,24,28)(H,25,27)(H,29,30)/t12-,13-/m0/s1

InChIKey

RZINNMSCZFOMNP-STQMWFEESA-N

Compound name

(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[(2,3,4-trimethoxybenzoyl)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]+	475.18865	206.8
[M+Na]+	497.17059	207.9
[M-H]-	473.17409	213.7
[M+NH4]+	492.21519	217.1
[M+K]+	513.14453	209.5
[M+H-H2O]+	457.17863	197.1
[M+HCOO]-	519.17957	204.3
[M+CH3COO]-	533.19522	243.6
[M+Na-2H]-	495.15604	197.4
[M]+	474.18082	210.0
[M]-	474.18192	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.18865

206.8

[M+Na]+

497.17059

207.9

[M-H]-

473.17409

213.7

[M+NH4]+

492.21519

217.1

[M+K]+

513.14453

209.5

[M+H-H2O]+

457.17863

197.1

[M+HCOO]-

519.17957

204.3

[M+CH3COO]-

533.19522

243.6

[M+Na-2H]-

495.15604

197.4

[M]+

474.18082

210.0

[M]-

474.18192

210.0

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

Chembl115275

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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