PubChemLite - (-)-glaucarubolone (C20H26O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24COC([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)O

InChI

InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20?/m1/s1

InChIKey

FJHVIRYYVWNHSM-WHWNBKLNSA-N

Compound name

(1S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,8,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-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]+	395.17006	185.7
[M+Na]+	417.15200	193.5
[M-H]-	393.15550	187.7
[M+NH4]+	412.19660	203.7
[M+K]+	433.12594	191.6
[M+H-H2O]+	377.16004	181.6
[M+HCOO]-	439.16098	186.5
[M+CH3COO]-	453.17663	193.8
[M+Na-2H]-	415.13745	188.4
[M]+	394.16223	185.3
[M]-	394.16333	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.17006

185.7

[M+Na]+

417.15200

193.5

[M-H]-

393.15550

187.7

[M+NH4]+

412.19660

203.7

[M+K]+

433.12594

191.6

[M+H-H2O]+

377.16004

181.6

[M+HCOO]-

439.16098

186.5

[M+CH3COO]-

453.17663

193.8

[M+Na-2H]-

415.13745

188.4

[M]+

394.16223

185.3

[M]-

394.16333

185.3

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

(-)-glaucarubolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe