PubChemLite - Parguesterol a (C28H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-21(16-29)25-15-20(30)11-13-28(25,6)24(26)12-14-27(22,23)5/h16-17,19-20,22-24,26,30H,3,7-15H2,1-2,4-6H3/t19-,20+,22-,23+,24+,26+,27-,28-/m1/s1

InChIKey

ZGCGMYXRXTYHNJ-RVHZRYLBSA-N

Compound name

(3R,3aR,5aS,5bR,8S,10aS,10bS)-8-hydroxy-3a,5b-dimethyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde

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]+	413.34142	211.1
[M+Na]+	435.32336	213.6
[M-H]-	411.32686	213.2
[M+NH4]+	430.36796	231.4
[M+K]+	451.29730	206.6
[M+H-H2O]+	395.33140	206.7
[M+HCOO]-	457.33234	216.7
[M+CH3COO]-	471.34799	230.5
[M+Na-2H]-	433.30881	201.9
[M]+	412.33359	206.5
[M]-	412.33469	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.34142

211.1

[M+Na]+

435.32336

213.6

[M-H]-

411.32686

213.2

[M+NH4]+

430.36796

231.4

[M+K]+

451.29730

206.6

[M+H-H2O]+

395.33140

206.7

[M+HCOO]-

457.33234

216.7

[M+CH3COO]-

471.34799

230.5

[M+Na-2H]-

433.30881

201.9

[M]+

412.33359

206.5

[M]-

412.33469

206.5

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

Parguesterol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe