PubChemLite - Nocardicin e (C19H17N3O7)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\O)/C3=CC=C(C=C3)O

InChI

InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16+/m0/s1

InChIKey

NMMOYDKOFASOBV-HKHZIIAMSA-N

Compound name

(2R)-2-[(3S)-3-[[(2Z)-2-hydroxyimino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetic 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]+	400.11394	195.3
[M+Na]+	422.09588	195.6
[M-H]-	398.09938	198.8
[M+NH4]+	417.14048	194.2
[M+K]+	438.06982	197.5
[M+H-H2O]+	382.10392	178.6
[M+HCOO]-	444.10486	209.4
[M+CH3COO]-	458.12051	223.9
[M+Na-2H]-	420.08133	191.8
[M]+	399.10611	200.7
[M]-	399.10721	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.11394

195.3

[M+Na]+

422.09588

195.6

[M-H]-

398.09938

198.8

[M+NH4]+

417.14048

194.2

[M+K]+

438.06982

197.5

[M+H-H2O]+

382.10392

178.6

[M+HCOO]-

444.10486

209.4

[M+CH3COO]-

458.12051

223.9

[M+Na-2H]-

420.08133

191.8

[M]+

399.10611

200.7

[M]-

399.10721

200.7

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

Nocardicin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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