PubChemLite - Inflexinol (C24H34O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H](C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C

InChI

InChI=1S/C24H34O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14-20,27-28H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,23-,24+/m1/s1

InChIKey

ZMYDEPIDSFWDLQ-AZPRSEESSA-N

Compound name

[(1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

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]+	435.23772	197.7
[M+Na]+	457.21966	203.4
[M-H]-	433.22316	198.6
[M+NH4]+	452.26426	217.2
[M+K]+	473.19360	199.9
[M+H-H2O]+	417.22770	194.9
[M+HCOO]-	479.22864	201.5
[M+CH3COO]-	493.24429	230.5
[M+Na-2H]-	455.20511	195.3
[M]+	434.22989	197.2
[M]-	434.23099	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.23772

197.7

[M+Na]+

457.21966

203.4

[M-H]-

433.22316

198.6

[M+NH4]+

452.26426

217.2

[M+K]+

473.19360

199.9

[M+H-H2O]+

417.22770

194.9

[M+HCOO]-

479.22864

201.5

[M+CH3COO]-

493.24429

230.5

[M+Na-2H]-

455.20511

195.3

[M]+

434.22989

197.2

[M]-

434.23099

197.2

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

Inflexinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe