PubChemLite - Budlein a (C20H22O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C

InChI

InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1

InChIKey

BMVJFNLJSZHNNS-ZXRHVTAXSA-N

Compound name

[(2Z,4R,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-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	202.1
[M+Na]+	397.12579	203.0
[M+NH4]+	392.17039	202.7
[M+K]+	413.09973	201.1
[M-H]-	373.12929	201.9
[M+Na-2H]-	395.11124	199.5
[M]+	374.13602	202.2
[M]-	374.13712	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14385

202.1

[M+Na]+

397.12579

203.0

[M+NH4]+

392.17039

202.7

[M+K]+

413.09973

201.1

[M-H]-

373.12929

201.9

[M+Na-2H]-

395.11124

199.5

[M]+

374.13602

202.2

[M]-

374.13712

202.2

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

Budlein a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe