PubChemLite - Antibiotic sf 2315b (C19H20O6)

Structural Information

Molecular Formula

SMILES

CC1=C[C@H]([C@H]2[C@@](C1)(CC[C@@]34[C@@]2(O3)[C@H](C5=C(C4=O)C(=CC=C5)O)O)O)O

InChI

InChI=1S/C19H20O6/c1-9-7-12(21)14-17(24,8-9)5-6-18-16(23)13-10(3-2-4-11(13)20)15(22)19(14,18)25-18/h2-4,7,12,14-15,20-22,24H,5-6,8H2,1H3/t12-,14+,15+,17+,18-,19+/m1/s1

InChIKey

NBYHQGUHGIZCKV-BAZRMLRRSA-N

Compound name

(1S,2S,3R,7S,10S,18S)-3,7,13,18-tetrahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-11-one

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]+	345.13326	179.6
[M+Na]+	367.11520	193.2
[M+NH4]+	362.15980	192.1
[M+K]+	383.08914	184.1
[M-H]-	343.11870	190.5
[M+Na-2H]-	365.10065	187.1
[M]+	344.12543	186.4
[M]-	344.12653	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.13326

179.6

[M+Na]+

367.11520

193.2

[M+NH4]+

362.15980

192.1

[M+K]+

383.08914

184.1

[M-H]-

343.11870

190.5

[M+Na-2H]-

365.10065

187.1

[M]+

344.12543

186.4

[M]-

344.12653

186.4

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

Antibiotic sf 2315b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe