PubChemLite - Desoxoglabrolide (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C

InChI

InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3

InChIKey

HHQJBWYXBWOFJY-UHFFFAOYSA-N

Compound name

11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one

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]+	455.35198	209.1
[M+Na]+	477.33392	216.3
[M-H]-	453.33742	211.6
[M+NH4]+	472.37852	233.9
[M+K]+	493.30786	209.1
[M+H-H2O]+	437.34196	197.8
[M+HCOO]-	499.34290	206.5
[M+CH3COO]-	513.35855	214.8
[M+Na-2H]-	475.31937	209.0
[M]+	454.34415	203.8
[M]-	454.34525	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

209.1

[M+Na]+

477.33392

216.3

[M-H]-

453.33742

211.6

[M+NH4]+

472.37852

233.9

[M+K]+

493.30786

209.1

[M+H-H2O]+

437.34196

197.8

[M+HCOO]-

499.34290

206.5

[M+CH3COO]-

513.35855

214.8

[M+Na-2H]-

475.31937

209.0

[M]+

454.34415

203.8

[M]-

454.34525

203.8

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

Desoxoglabrolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe