PubChemLite - Chembl1215027 (C19H26O8)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@]23CO3)OC(=O)C)C(=CO1)COC(=O)C

InChI

InChI=1S/C19H26O8/c1-10(2)5-16(22)27-18-17-14(13(8-24-18)7-23-11(3)20)6-15(26-12(4)21)19(17)9-25-19/h8,10,14-15,17-18H,5-7,9H2,1-4H3/t14-,15+,17-,18+,19-/m1/s1

InChIKey

XVPPSJBQOIXVMW-XWCCPHMRSA-N

Compound name

[(1S,4aS,6S,7R,7aS)-6-acetyloxy-4-(acetyloxymethyl)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate

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]+	383.17006	186.6
[M+Na]+	405.15200	193.3
[M-H]-	381.15550	194.3
[M+NH4]+	400.19660	196.1
[M+K]+	421.12594	194.4
[M+H-H2O]+	365.16004	182.4
[M+HCOO]-	427.16098	199.3
[M+CH3COO]-	441.17663	220.1
[M+Na-2H]-	403.13745	186.1
[M]+	382.16223	197.1
[M]-	382.16333	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.17006

186.6

[M+Na]+

405.15200

193.3

[M-H]-

381.15550

194.3

[M+NH4]+

400.19660

196.1

[M+K]+

421.12594

194.4

[M+H-H2O]+

365.16004

182.4

[M+HCOO]-

427.16098

199.3

[M+CH3COO]-

441.17663

220.1

[M+Na-2H]-

403.13745

186.1

[M]+

382.16223

197.1

[M]-

382.16333

197.1

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

Chembl1215027

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe