PubChemLite - 171964-73-1 (C24H32F3N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C2=CC=C(C=C2)OC

InChI

InChI=1S/C24H32F3N3O5/c1-13(2)18(20(31)24(25,26)27)28-22(33)17-7-6-12-30(17)23(34)19(14(3)4)29-21(32)15-8-10-16(35-5)11-9-15/h8-11,13-14,17-19H,6-7,12H2,1-5H3,(H,28,33)(H,29,32)/t17-,18-,19-/m0/s1

InChIKey

PNILZVBINXNWHW-FHWLQOOXSA-N

Compound name

(2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

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]+	500.23668	214.7
[M+Na]+	522.21862	214.0
[M-H]-	498.22212	214.9
[M+NH4]+	517.26322	220.4
[M+K]+	538.19256	213.7
[M+H-H2O]+	482.22666	204.5
[M+HCOO]-	544.22760	223.7
[M+CH3COO]-	558.24325	247.2
[M+Na-2H]-	520.20407	204.8
[M]+	499.22885	210.6
[M]-	499.22995	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.23668

214.7

[M+Na]+

522.21862

214.0

[M-H]-

498.22212

214.9

[M+NH4]+

517.26322

220.4

[M+K]+

538.19256

213.7

[M+H-H2O]+

482.22666

204.5

[M+HCOO]-

544.22760

223.7

[M+CH3COO]-

558.24325

247.2

[M+Na-2H]-

520.20407

204.8

[M]+

499.22885

210.6

[M]-

499.22995

210.6

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

171964-73-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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