PubChemLite - Pumilin (C20H22O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@]3(C(=CC(=O)C3=C1C)C)O)OC(=O)C2=C)O

InChI

InChI=1S/C20H22O7/c1-6-8(2)18(23)26-16-11(5)14-12(21)7-9(3)20(14,25)17-13(15(16)22)10(4)19(24)27-17/h6-7,13,15-17,22,25H,4H2,1-3,5H3/b8-6-/t13-,15-,16-,17+,20-/m1/s1

InChIKey

SLZLXIXUYNEOBA-MELKTAGESA-N

Compound name

[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate

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]+	375.14385	181.4
[M+Na]+	397.12579	188.9
[M-H]-	373.12929	187.0
[M+NH4]+	392.17039	198.2
[M+K]+	413.09973	189.2
[M+H-H2O]+	357.13383	180.1
[M+HCOO]-	419.13477	194.5
[M+CH3COO]-	433.15042	217.1
[M+Na-2H]-	395.11124	177.7
[M]+	374.13602	182.3
[M]-	374.13712	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14385

181.4

[M+Na]+

397.12579

188.9

[M-H]-

373.12929

187.0

[M+NH4]+

392.17039

198.2

[M+K]+

413.09973

189.2

[M+H-H2O]+

357.13383

180.1

[M+HCOO]-

419.13477

194.5

[M+CH3COO]-

433.15042

217.1

[M+Na-2H]-

395.11124

177.7

[M]+

374.13602

182.3

[M]-

374.13712

182.3

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

Pumilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe