PubChemLite - Chembl4848833 (C27H44O3)

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)CCCC(C)C)O

InChI

InChI=1S/C27H44O3/c1-18(2)7-6-8-20(4)23-11-12-24-26(23,5)15-14-25(29)27(24,30)16-13-21-17-22(28)10-9-19(21)3/h9-10,17-18,20,23-25,28-30H,6-8,11-16H2,1-5H3/t20-,23-,24-,25-,26-,27-/m1/s1

InChIKey

QUXNJCVIRIUJMU-VTYJWJRRSA-N

Compound name

(1R,3aR,4R,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-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]+	417.33632	208.2
[M+Na]+	439.31826	210.8
[M-H]-	415.32176	210.1
[M+NH4]+	434.36286	223.7
[M+K]+	455.29220	205.2
[M+H-H2O]+	399.32630	202.9
[M+HCOO]-	461.32724	216.7
[M+CH3COO]-	475.34289	225.3
[M+Na-2H]-	437.30371	201.8
[M]+	416.32849	205.9
[M]-	416.32959	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

208.2

[M+Na]+

439.31826

210.8

[M-H]-

415.32176

210.1

[M+NH4]+

434.36286

223.7

[M+K]+

455.29220

205.2

[M+H-H2O]+

399.32630

202.9

[M+HCOO]-

461.32724

216.7

[M+CH3COO]-

475.34289

225.3

[M+Na-2H]-

437.30371

201.8

[M]+

416.32849

205.9

[M]-

416.32959

205.9

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

Chembl4848833

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe