PubChemLite - (4beta,5beta,6beta,14beta,15alpha,20s,22r)-5,6-epoxy-4,14,15-trihydroxy-1-oxowitha-2,24-dienolide (C28H38O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)C2CC(C3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)C

InChI

InChI=1S/C28H38O7/c1-13-10-19(34-24(32)14(13)2)15(3)17-11-22(31)27(33)18-12-23-28(35-23)21(30)7-6-20(29)26(28,5)16(18)8-9-25(17,27)4/h6-7,15-19,21-23,30-31,33H,8-12H2,1-5H3

InChIKey

TUSMTCBTWSKFRH-UHFFFAOYSA-N

Compound name

15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,12,13-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-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]+	487.26903	207.9
[M+Na]+	509.25097	215.6
[M-H]-	485.25447	214.5
[M+NH4]+	504.29557	219.3
[M+K]+	525.22491	214.9
[M+H-H2O]+	469.25901	204.3
[M+HCOO]-	531.25995	205.5
[M+CH3COO]-	545.27560	214.3
[M+Na-2H]-	507.23642	207.3
[M]+	486.26120	210.7
[M]-	486.26230	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.26903

207.9

[M+Na]+

509.25097

215.6

[M-H]-

485.25447

214.5

[M+NH4]+

504.29557

219.3

[M+K]+

525.22491

214.9

[M+H-H2O]+

469.25901

204.3

[M+HCOO]-

531.25995

205.5

[M+CH3COO]-

545.27560

214.3

[M+Na-2H]-

507.23642

207.3

[M]+

486.26120

210.7

[M]-

486.26230

210.7

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

(4beta,5beta,6beta,14beta,15alpha,20s,22r)-5,6-epoxy-4,14,15-trihydroxy-1-oxowitha-2,24-dienolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe