PubChemLite - Chembl536352 (C36H54O4)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C

InChI

InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1

InChIKey

MGKCAFQXBAFOSW-ACJQSPJVSA-N

Compound name

(1R,5R,7S,8R)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

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]+	551.40948	227.4
[M+Na]+	573.39142	229.4
[M-H]-	549.39492	225.8
[M+NH4]+	568.43602	239.8
[M+K]+	589.36536	224.1
[M+H-H2O]+	533.39946	225.1
[M+HCOO]-	595.40040	231.1
[M+CH3COO]-	609.41605	259.9
[M+Na-2H]-	571.37687	217.3
[M]+	550.40165	230.6
[M]-	550.40275	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.40948

227.4

[M+Na]+

573.39142

229.4

[M-H]-

549.39492

225.8

[M+NH4]+

568.43602

239.8

[M+K]+

589.36536

224.1

[M+H-H2O]+

533.39946

225.1

[M+HCOO]-

595.40040

231.1

[M+CH3COO]-

609.41605

259.9

[M+Na-2H]-

571.37687

217.3

[M]+

550.40165

230.6

[M]-

550.40275

230.6

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

Chembl536352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe