PubChemLite - Isoglabrolide (C30H44O4)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C46CC(CC5)(C(=O)O6)C)C)C)C)C

InChI

InChI=1S/C30H44O4/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3)17-30(20,26)34-23(25)33/h16,19,21-22,32H,8-15,17H2,1-7H3

InChIKey

NCFVZZZXSIOSQB-UHFFFAOYSA-N

Compound name

9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,22-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]+	469.33125	206.5
[M+Na]+	491.31319	214.9
[M-H]-	467.31669	210.0
[M+NH4]+	486.35779	232.0
[M+K]+	507.28713	208.5
[M+H-H2O]+	451.32123	195.4
[M+HCOO]-	513.32217	204.7
[M+CH3COO]-	527.33782	212.8
[M+Na-2H]-	489.29864	208.3
[M]+	468.32342	203.2
[M]-	468.32452	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33125

206.5

[M+Na]+

491.31319

214.9

[M-H]-

467.31669

210.0

[M+NH4]+

486.35779

232.0

[M+K]+

507.28713

208.5

[M+H-H2O]+

451.32123

195.4

[M+HCOO]-

513.32217

204.7

[M+CH3COO]-

527.33782

212.8

[M+Na-2H]-

489.29864

208.3

[M]+

468.32342

203.2

[M]-

468.32452

203.2

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

Isoglabrolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe