PubChemLite - 2755812-45-2 (C16H23F3N2O4)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)O)C

InChI

InChI=1S/C16H23F3N2O4/c1-14(2,3)10(20-13(25)16(17,18)19)11(22)21-6-7-8(15(7,4)5)9(21)12(23)24/h7-10H,6H2,1-5H3,(H,20,25)(H,23,24)/t7-,8-,9-,10+/m0/s1

InChIKey

JDMCUFJAHAVBLQ-AATLWQCWSA-N

Compound name

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-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]+	365.16826	174.4
[M+Na]+	387.15020	182.1
[M-H]-	363.15370	173.2
[M+NH4]+	382.19480	185.1
[M+K]+	403.12414	178.5
[M+H-H2O]+	347.15824	169.6
[M+HCOO]-	409.15918	183.5
[M+CH3COO]-	423.17483	218.4
[M+Na-2H]-	385.13565	173.6
[M]+	364.16043	174.8
[M]-	364.16153	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.16826

174.4

[M+Na]+

387.15020

182.1

[M-H]-

363.15370

173.2

[M+NH4]+

382.19480

185.1

[M+K]+

403.12414

178.5

[M+H-H2O]+

347.15824

169.6

[M+HCOO]-

409.15918

183.5

[M+CH3COO]-

423.17483

218.4

[M+Na-2H]-

385.13565

173.6

[M]+

364.16043

174.8

[M]-

364.16153

174.8

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

2755812-45-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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