PubChemLite - (2r)-2-[(1r)-1-{[(2s)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylene-5,6-dihydro-2h-1,3-oxazine-4-carboxylic acid (C18H18N2O9)

Structural Information

Molecular Formula

SMILES

CO[C@@](C=O)([C@@H]1N=C(C(=C)CO1)C(=O)O)NC(=O)[C@H](C2=CC=C(C=C2)O)C(=O)O

InChI

InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17+,18-/m0/s1

InChIKey

GOYCBKVVHGALFQ-RZAIGCCYSA-N

Compound name

(2R)-2-[(1R)-1-[[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-1-methoxy-2-oxoethyl]-5-methylidene-2H-1,3-oxazine-4-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]+	407.10851	186.3
[M+Na]+	429.09045	188.8
[M-H]-	405.09395	187.9
[M+NH4]+	424.13505	190.6
[M+K]+	445.06439	189.2
[M+H-H2O]+	389.09849	178.1
[M+HCOO]-	451.09943	197.8
[M+CH3COO]-	465.11508	219.7
[M+Na-2H]-	427.07590	186.2
[M]+	406.10068	186.5
[M]-	406.10178	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.10851

186.3

[M+Na]+

429.09045

188.8

[M-H]-

405.09395

187.9

[M+NH4]+

424.13505

190.6

[M+K]+

445.06439

189.2

[M+H-H2O]+

389.09849

178.1

[M+HCOO]-

451.09943

197.8

[M+CH3COO]-

465.11508

219.7

[M+Na-2H]-

427.07590

186.2

[M]+

406.10068

186.5

[M]-

406.10178

186.5

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

(2r)-2-[(1r)-1-{[(2s)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylene-5,6-dihydro-2h-1,3-oxazine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe