PubChemLite - 103300-91-0 (C25H34F3N3O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N2CCC[C@H]2C(=O)O

InChI

InChI=1S/C25H34F3N3O6/c1-2-37-23(35)19(14-13-17-9-4-3-5-10-17)30-18(11-6-7-15-29-24(36)25(26,27)28)21(32)31-16-8-12-20(31)22(33)34/h3-5,9-10,18-20,30H,2,6-8,11-16H2,1H3,(H,29,36)(H,33,34)/t18-,19-,20-/m0/s1

InChIKey

WEPXGLCNGPXOQG-UFYCRDLUSA-N

Compound name

(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic 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]+	530.24728	222.6
[M+Na]+	552.22922	220.1
[M-H]-	528.23272	220.5
[M+NH4]+	547.27382	225.9
[M+K]+	568.20316	218.3
[M+H-H2O]+	512.23726	211.2
[M+HCOO]-	574.23820	231.8
[M+CH3COO]-	588.25385	246.9
[M+Na-2H]-	550.21467	214.7
[M]+	529.23945	219.0
[M]-	529.24055	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.24728

222.6

[M+Na]+

552.22922

220.1

[M-H]-

528.23272

220.5

[M+NH4]+

547.27382

225.9

[M+K]+

568.20316

218.3

[M+H-H2O]+

512.23726

211.2

[M+HCOO]-

574.23820

231.8

[M+CH3COO]-

588.25385

246.9

[M+Na-2H]-

550.21467

214.7

[M]+

529.23945

219.0

[M]-

529.24055

219.0

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

103300-91-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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