PubChemLite - 24-hydroxyglabrolide (C30H44O5)

Structural Information

Molecular Formula

SMILES

CC12CCC(C(C1CCC3(C2C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)(C)CO)O

InChI

InChI=1S/C30H44O5/c1-25-14-18-17-13-19(32)23-27(3)9-8-21(33)28(4,16-31)20(27)7-10-30(23,6)29(17,5)12-11-26(18,2)22(15-25)35-24(25)34/h13,18,20-23,31,33H,7-12,14-16H2,1-6H3

InChIKey

NZAZEJAWWUVNNZ-UHFFFAOYSA-N

Compound name

11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-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]+	485.32616	213.5
[M+Na]+	507.30810	221.0
[M-H]-	483.31160	214.8
[M+NH4]+	502.35270	236.5
[M+K]+	523.28204	214.4
[M+H-H2O]+	467.31614	203.9
[M+HCOO]-	529.31708	209.6
[M+CH3COO]-	543.33273	218.7
[M+Na-2H]-	505.29355	214.4
[M]+	484.31833	209.8
[M]-	484.31943	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.32616

213.5

[M+Na]+

507.30810

221.0

[M-H]-

483.31160

214.8

[M+NH4]+

502.35270

236.5

[M+K]+

523.28204

214.4

[M+H-H2O]+

467.31614

203.9

[M+HCOO]-

529.31708

209.6

[M+CH3COO]-

543.33273

218.7

[M+Na-2H]-

505.29355

214.4

[M]+

484.31833

209.8

[M]-

484.31943

209.8

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

24-hydroxyglabrolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe