PubChemLite - 21-hydroxyisoglabrolide (C30H44O5)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C46CC(C(C5)O)(C(=O)O6)C)C)C)C)C

InChI

InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3

InChIKey

PTBIPWZVPOYGSK-UHFFFAOYSA-N

Compound name

9,20-dihydroxy-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]+	485.32616	209.4
[M+Na]+	507.30810	218.1
[M-H]-	483.31160	211.9
[M+NH4]+	502.35270	234.0
[M+K]+	523.28204	212.1
[M+H-H2O]+	467.31614	199.7
[M+HCOO]-	529.31708	206.2
[M+CH3COO]-	543.33273	215.4
[M+Na-2H]-	505.29355	211.5
[M]+	484.31833	206.8
[M]-	484.31943	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.32616

209.4

[M+Na]+

507.30810

218.1

[M-H]-

483.31160

211.9

[M+NH4]+

502.35270

234.0

[M+K]+

523.28204

212.1

[M+H-H2O]+

467.31614

199.7

[M+HCOO]-

529.31708

206.2

[M+CH3COO]-

543.33273

215.4

[M+Na-2H]-

505.29355

211.5

[M]+

484.31833

206.8

[M]-

484.31943

206.8

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

21-hydroxyisoglabrolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe