PubChemLite - Antibiotic tan 585c sodium hemihydrate (C24H26N4O10)

Structural Information

Molecular Formula

SMILES

C1C(C(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)(NC=O)NC(=O)C(C3=CC=C(C=C3)OCCC(C(=O)O)N)O

InChI

InChI=1S/C24H26N4O10/c25-17(21(33)34)9-10-38-16-7-3-14(4-8-16)19(31)20(32)27-24(26-12-29)11-28(23(24)37)18(22(35)36)13-1-5-15(30)6-2-13/h1-8,12,17-19,30-31H,9-11,25H2,(H,26,29)(H,27,32)(H,33,34)(H,35,36)

InChIKey

OFQSFLLUBNDRRF-UHFFFAOYSA-N

Compound name

2-amino-4-[4-[2-[[1-[carboxy-(4-hydroxyphenyl)methyl]-3-formamido-2-oxoazetidin-3-yl]amino]-1-hydroxy-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]+	531.17218	230.1
[M+Na]+	553.15412	225.4
[M-H]-	529.15762	230.7
[M+NH4]+	548.19872	223.4
[M+K]+	569.12806	230.7
[M+H-H2O]+	513.16216	213.1
[M+HCOO]-	575.16310	239.5
[M+CH3COO]-	589.17875	250.2
[M+Na-2H]-	551.13957	223.1
[M]+	530.16435	236.0
[M]-	530.16545	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.17218

230.1

[M+Na]+

553.15412

225.4

[M-H]-

529.15762

230.7

[M+NH4]+

548.19872

223.4

[M+K]+

569.12806

230.7

[M+H-H2O]+

513.16216

213.1

[M+HCOO]-

575.16310

239.5

[M+CH3COO]-

589.17875

250.2

[M+Na-2H]-

551.13957

223.1

[M]+

530.16435

236.0

[M]-

530.16545

236.0

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

Antibiotic tan 585c sodium hemihydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe