Dihydrosinuflexolide (C20H34O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2CC[C@]([C@@H](CC/C(=C/CC[C@@]([C@@H](C2)OC1=O)(C)O)/C)O)(C)O

InChI

InChI=1S/C20H34O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,14-17,21,23-24H,5,7-12H2,1-4H3/b13-6+/t14-,15+,16-,17-,19+,20-/m1/s1

InChIKey

FZQSMOGFOFEWKN-QMHSLUAVSA-N

Compound name

(1S,4S,5R,8E,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-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]+	355.247906	187.3
[M+Na]+	377.229848	192.5
[M-H]-	353.233354	185.1
[M+NH4]+	372.274453	200.5
[M+K]+	393.203788	190.9
[M+H-H2O]+	337.237890	186.9
[M+HCOO]-	399.238831	193.8
[M+CH3COO]-	413.254481	204.0
[M+Na-2H]-	375.215296	186.6
[M]+	354.24008142	180.4
[M]-	354.24117858	180.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.247906

187.3

[M+Na]+

377.229848

192.5

[M-H]-

353.233354

185.1

[M+NH4]+

372.274453

200.5

[M+K]+

393.203788

190.9

[M+H-H2O]+

337.237890

186.9

[M+HCOO]-

399.238831

193.8

[M+CH3COO]-

413.254481

204.0

[M+Na-2H]-

375.215296

186.6

[M]+

354.24008142

180.4

[M]-

354.24117858

180.4

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

Dihydrosinuflexolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe