PubChemLite - Antibiotic sf2415b3 (C26H32Cl2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3(CC(C(OC3(C2=O)C/C=C(\C)/CCC=C(C)C)(C)C)Cl)Cl)O

InChI

InChI=1S/C26H32Cl2O5/c1-14(2)8-7-9-15(3)10-11-26-22(31)17-12-18(29)16(4)21(30)20(17)23(32)25(26,28)13-19(27)24(5,6)33-26/h8,10,12,19,29-30H,7,9,11,13H2,1-6H3/b15-10+

InChIKey

ZLFOHASQVSADOU-XNTDXEJSSA-N

Compound name

3,4a-dichloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

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]+	495.16998	203.8
[M+Na]+	517.15192	213.4
[M-H]-	493.15542	206.4
[M+NH4]+	512.19652	219.0
[M+K]+	533.12586	207.3
[M+H-H2O]+	477.15996	201.8
[M+HCOO]-	539.16090	203.1
[M+CH3COO]-	553.17655	238.4
[M+Na-2H]-	515.13737	202.6
[M]+	494.16215	209.8
[M]-	494.16325	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.16998

203.8

[M+Na]+

517.15192

213.4

[M-H]-

493.15542

206.4

[M+NH4]+

512.19652

219.0

[M+K]+

533.12586

207.3

[M+H-H2O]+

477.15996

201.8

[M+HCOO]-

539.16090

203.1

[M+CH3COO]-

553.17655

238.4

[M+Na-2H]-

515.13737

202.6

[M]+

494.16215

209.8

[M]-

494.16325

209.8

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

Antibiotic sf2415b3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe