PubChemLite - Antibiotic sf 2415a2 (C26H30N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C(=[N+]=[N-])C1=O)C(=O)C3(C(C2=O)(O3)CC=C(C)C)C/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C26H30N2O5/c1-14(2)8-7-9-16(5)11-13-26-23(31)18-19(21(29)17(6)22(30)20(18)28-27)24(32)25(26,33-26)12-10-15(3)4/h8,10-11,29H,7,9,12-13H2,1-6H3/b16-11+

InChIKey

RBOXXSVZLPNBIU-LFIBNONCSA-N

Compound name

(3E)-3-diazo-1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,4,7-trione

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]+	451.22276	201.1
[M+Na]+	473.20470	208.8
[M-H]-	449.20820	206.5
[M+NH4]+	468.24930	209.8
[M+K]+	489.17864	199.0
[M+H-H2O]+	433.21274	201.3
[M+HCOO]-	495.21368	214.5
[M+CH3COO]-	509.22933	235.1
[M+Na-2H]-	471.19015	202.5
[M]+	450.21493	205.3
[M]-	450.21603	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.22276

201.1

[M+Na]+

473.20470

208.8

[M-H]-

449.20820

206.5

[M+NH4]+

468.24930

209.8

[M+K]+

489.17864

199.0

[M+H-H2O]+

433.21274

201.3

[M+HCOO]-

495.21368

214.5

[M+CH3COO]-

509.22933

235.1

[M+Na-2H]-

471.19015

202.5

[M]+

450.21493

205.3

[M]-

450.21603

205.3

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

Antibiotic sf 2415a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe