PubChemLite - Chembl4876755 (C28H46O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)O)CC[C@]2([C@@H]3CC[C@@H]([C@]3(CC[C@H]2O)C)[C@H](C)CC[C@@H](C)C(C)C)O

InChI

InChI=1S/C28H46O3/c1-18(2)19(3)7-8-21(5)24-11-12-25-27(24,6)15-14-26(30)28(25,31)16-13-22-17-23(29)10-9-20(22)4/h9-10,17-19,21,24-26,29-31H,7-8,11-16H2,1-6H3/t19-,21-,24-,25-,26-,27-,28-/m1/s1

InChIKey

APTXPMVPBROKAO-PVOGSPOHSA-N

Compound name

(1R,3aR,4R,5R,7aR)-1-[(2R,5R)-5,6-dimethylheptan-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,5-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]+	431.35198	212.0
[M+Na]+	453.33392	213.9
[M-H]-	429.33742	213.8
[M+NH4]+	448.37852	226.9
[M+K]+	469.30786	208.8
[M+H-H2O]+	413.34196	207.0
[M+HCOO]-	475.34290	219.1
[M+CH3COO]-	489.35855	229.2
[M+Na-2H]-	451.31937	204.0
[M]+	430.34415	209.4
[M]-	430.34525	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.35198

212.0

[M+Na]+

453.33392

213.9

[M-H]-

429.33742

213.8

[M+NH4]+

448.37852

226.9

[M+K]+

469.30786

208.8

[M+H-H2O]+

413.34196

207.0

[M+HCOO]-

475.34290

219.1

[M+CH3COO]-

489.35855

229.2

[M+Na-2H]-

451.31937

204.0

[M]+

430.34415

209.4

[M]-

430.34525

209.4

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

Chembl4876755

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe