PubChemLite - Fungisterol (C28H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1

InChIKey

PUGBZUWUTZUUCP-ZRKHGVCBSA-N

Compound name

(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	401.37778	209.4
[M+Na]+	423.35972	209.7
[M-H]-	399.36322	210.5
[M+NH4]+	418.40432	228.2
[M+K]+	439.33366	203.5
[M+H-H2O]+	383.36776	202.9
[M+HCOO]-	445.36870	212.2
[M+CH3COO]-	459.38435	229.1
[M+Na-2H]-	421.34517	201.7
[M]+	400.36995	201.9
[M]-	400.37105	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.37778

209.4

[M+Na]+

423.35972

209.7

[M-H]-

399.36322

210.5

[M+NH4]+

418.40432

228.2

[M+K]+

439.33366

203.5

[M+H-H2O]+

383.36776

202.9

[M+HCOO]-

445.36870

212.2

[M+CH3COO]-

459.38435

229.1

[M+Na-2H]-

421.34517

201.7

[M]+

400.36995

201.9

[M]-

400.37105

201.9

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

Fungisterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe