Furost-5-ene-3beta,22,26-triol (C26H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2C(CC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CCCCO)O

InChI

InChI=1S/C26H42O4/c1-16-23-22(30-26(16,29)10-4-5-13-27)15-21-19-7-6-17-14-18(28)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27-29H,4-5,7-15H2,1-3H3/t16-,18-,19?,20?,21?,22?,23?,24-,25-,26+/m0/s1

InChIKey

DJVDLKHAJBHWLE-MWIJGBPOSA-N

Compound name

(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,16-diol

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]+	419.315596	206.1
[M+Na]+	441.297538	210.5
[M-H]-	417.301044	207.5
[M+NH4]+	436.342143	226.7
[M+K]+	457.271478	203.8
[M+H-H2O]+	401.305580	201.3
[M+HCOO]-	463.306521	208.2
[M+CH3COO]-	477.322171	212.1
[M+Na-2H]-	439.282986	202.9
[M]+	418.30777142	201.3
[M]-	418.30886858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.315596

206.1

[M+Na]+

441.297538

210.5

[M-H]-

417.301044

207.5

[M+NH4]+

436.342143

226.7

[M+K]+

457.271478

203.8

[M+H-H2O]+

401.305580

201.3

[M+HCOO]-

463.306521

208.2

[M+CH3COO]-

477.322171

212.1

[M+Na-2H]-

439.282986

202.9

[M]+

418.30777142

201.3

[M]-

418.30886858

201.3

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

Furost-5-ene-3beta,22,26-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe