PubChemLite - Antibiotic 167a (C28H19NO9)

Structural Information

Molecular Formula

SMILES

CC12CC3=C(C(=C4C(=C3)C=CC5=C4C(=O)C6=C(C5=O)OC7=CC(=C(C=C7C6=O)O)OC)O)C(=O)N1CCO2

InChI

InChI=1S/C28H19NO9/c1-28-10-12-7-11-3-4-13-20(18(11)24(33)19(12)27(35)29(28)5-6-37-28)25(34)21-22(31)14-8-15(30)17(36-2)9-16(14)38-26(21)23(13)32/h3-4,7-9,30,33H,5-6,10H2,1-2H3

InChIKey

GWCSYVFHHXZWAC-UHFFFAOYSA-N

Compound name

3,24-dihydroxy-23-methoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone

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]+	514.11324	215.8
[M+Na]+	536.09518	227.4
[M-H]-	512.09868	223.3
[M+NH4]+	531.13978	225.9
[M+K]+	552.06912	225.2
[M+H-H2O]+	496.10322	205.1
[M+HCOO]-	558.10416	222.0
[M+CH3COO]-	572.11981	223.8
[M+Na-2H]-	534.08063	218.9
[M]+	513.10541	223.4
[M]-	513.10651	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.11324

215.8

[M+Na]+

536.09518

227.4

[M-H]-

512.09868

223.3

[M+NH4]+

531.13978

225.9

[M+K]+

552.06912

225.2

[M+H-H2O]+

496.10322

205.1

[M+HCOO]-

558.10416

222.0

[M+CH3COO]-

572.11981

223.8

[M+Na-2H]-

534.08063

218.9

[M]+

513.10541

223.4

[M]-

513.10651

223.4

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

Antibiotic 167a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe