PubChemLite - Chembl4859751 (C29H46O3)

Structural Information

Molecular Formula

SMILES

C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]([C@]2(CCC3=C(C=CC(=C3)O)C)O)O)C)\C(C)C

InChI

InChI=1S/C29H46O3/c1-7-22(19(2)3)10-8-21(5)25-12-13-26-28(25,6)16-15-27(31)29(26,32)17-14-23-18-24(30)11-9-20(23)4/h7,9,11,18-19,21,25-27,30-32H,8,10,12-17H2,1-6H3/b22-7-/t21-,25-,26-,27-,28-,29-/m1/s1

InChIKey

JLUDFNIOJOFVNC-DSUKRDNOSA-N

Compound name

(1R,3aR,4R,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-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]+	443.35198	215.3
[M+Na]+	465.33392	217.1
[M-H]-	441.33742	216.9
[M+NH4]+	460.37852	229.6
[M+K]+	481.30786	211.2
[M+H-H2O]+	425.34196	210.2
[M+HCOO]-	487.34290	222.2
[M+CH3COO]-	501.35855	230.8
[M+Na-2H]-	463.31937	206.8
[M]+	442.34415	212.2
[M]-	442.34525	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.35198

215.3

[M+Na]+

465.33392

217.1

[M-H]-

441.33742

216.9

[M+NH4]+

460.37852

229.6

[M+K]+

481.30786

211.2

[M+H-H2O]+

425.34196

210.2

[M+HCOO]-

487.34290

222.2

[M+CH3COO]-

501.35855

230.8

[M+Na-2H]-

463.31937

206.8

[M]+

442.34415

212.2

[M]-

442.34525

212.2

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

Chembl4859751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe