PubChemLite - Dtxsid601348748 (C14H18F5N3O7S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)NC(CS/C(=C(/C(F)(F)F)\OCF)/F)C(=O)NCC(=O)O)C(C(=O)O)N

InChI

InChI=1S/C14H18F5N3O7S/c15-5-29-10(14(17,18)19)11(16)30-4-7(12(26)21-3-9(24)25)22-8(23)2-1-6(20)13(27)28/h6-7H,1-5,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/b11-10-

InChIKey

SNBAUZARSWJEFQ-KHPPLWFESA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[(Z)-1,3,3,3-tetrafluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropan-2-yl]amino]-5-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]+	468.08583	195.5
[M+Na]+	490.06777	205.3
[M-H]-	466.07127	203.9
[M+NH4]+	485.11237	202.4
[M+K]+	506.04171	201.2
[M+H-H2O]+	450.07581	194.0
[M+HCOO]-	512.07675	186.7
[M+CH3COO]-	526.09240	233.4
[M+Na-2H]-	488.05322	188.8
[M]+	467.07800	184.0
[M]-	467.07910	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.08583

195.5

[M+Na]+

490.06777

205.3

[M-H]-

466.07127

203.9

[M+NH4]+

485.11237

202.4

[M+K]+

506.04171

201.2

[M+H-H2O]+

450.07581

194.0

[M+HCOO]-

512.07675

186.7

[M+CH3COO]-

526.09240

233.4

[M+Na-2H]-

488.05322

188.8

[M]+

467.07800

184.0

[M]-

467.07910

184.0

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

Dtxsid601348748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe