PubChemLite - Antibiotic sf 2415b1 (C26H33ClO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)[C@@]([C@](C2=O)(C/C=C(\C)/CCC=C(C)C)O)(CC=C(C)C)Cl)O

InChI

InChI=1S/C26H33ClO5/c1-15(2)8-7-9-17(5)11-13-26(32)23(30)19-14-20(28)18(6)22(29)21(19)24(31)25(26,27)12-10-16(3)4/h8,10-11,14,28-29,32H,7,9,12-13H2,1-6H3/b17-11+/t25-,26-/m1/s1

InChIKey

VGHMRYUOZDKQTD-ZUGDKYNDSA-N

Compound name

(2R,3S)-3-chloro-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,7-trihydroxy-6-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-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]+	461.20894	202.2
[M+Na]+	483.19088	209.9
[M-H]-	459.19438	202.4
[M+NH4]+	478.23548	216.0
[M+K]+	499.16482	202.7
[M+H-H2O]+	443.19892	200.0
[M+HCOO]-	505.19986	208.2
[M+CH3COO]-	519.21551	232.1
[M+Na-2H]-	481.17633	197.2
[M]+	460.20111	206.3
[M]-	460.20221	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.20894

202.2

[M+Na]+

483.19088

209.9

[M-H]-

459.19438

202.4

[M+NH4]+

478.23548

216.0

[M+K]+

499.16482

202.7

[M+H-H2O]+

443.19892

200.0

[M+HCOO]-

505.19986

208.2

[M+CH3COO]-

519.21551

232.1

[M+Na-2H]-

481.17633

197.2

[M]+

460.20111

206.3

[M]-

460.20221

206.3

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

Antibiotic sf 2415b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe