PubChemLite - Chembl115359 (C26H30F2N2O5)

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)C(CC1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C26H30F2N2O5/c1-16(2)13-21(25(33)29-20(15-22(27)28)23(31)26(34)35)30-24(32)19(18-11-7-4-8-12-18)14-17-9-5-3-6-10-17/h3-12,16,19-22H,13-15H2,1-2H3,(H,29,33)(H,30,32)(H,34,35)/t19?,20-,21-/m0/s1

InChIKey

ZZKSWBHOVWIYTG-AKQSQHNNSA-N

Compound name

(3S)-3-[[(2S)-2-(2,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-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]+	489.21956	217.5
[M+Na]+	511.20150	214.9
[M-H]-	487.20500	217.8
[M+NH4]+	506.24610	221.4
[M+K]+	527.17544	213.3
[M+H-H2O]+	471.20954	206.4
[M+HCOO]-	533.21048	229.1
[M+CH3COO]-	547.22613	244.4
[M+Na-2H]-	509.18695	208.5
[M]+	488.21173	214.0
[M]-	488.21283	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21956

217.5

[M+Na]+

511.20150

214.9

[M-H]-

487.20500

217.8

[M+NH4]+

506.24610

221.4

[M+K]+

527.17544

213.3

[M+H-H2O]+

471.20954

206.4

[M+HCOO]-

533.21048

229.1

[M+CH3COO]-

547.22613

244.4

[M+Na-2H]-

509.18695

208.5

[M]+

488.21173

214.0

[M]-

488.21283

214.0

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

Chembl115359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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