PubChemLite - Nocardicin c (C23H26N4O8)

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@@H](C3=CC=C(C=C3)OCC[C@H](C(=O)O)N)N

InChI

InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17+,18-,19-/m1/s1

InChIKey

CWTCWGGPTVMMLT-FCGDIQPGSA-N

Compound name

(2R)-2-amino-4-[4-[(1R)-1-amino-2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic 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]+	487.18233	224.7
[M+Na]+	509.16427	223.6
[M+NH4]+	504.20887	220.0
[M+K]+	525.13821	225.9
[M-H]-	485.16777	221.1
[M+Na-2H]-	507.14972	220.8
[M]+	486.17450	221.2
[M]-	486.17560	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.18233

224.7

[M+Na]+

509.16427

223.6

[M+NH4]+

504.20887

220.0

[M+K]+

525.13821

225.9

[M-H]-

485.16777

221.1

[M+Na-2H]-

507.14972

220.8

[M]+

486.17450

221.2

[M]-

486.17560

221.2

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

Nocardicin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe