PubChemLite - Pyranocoumarin t-pencoo deriv. (C26H34O7)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)CC(C)(C)C)OC(=O)CC(C)(C)C)C

InChI

InChI=1S/C26H34O7/c1-24(2,3)13-18(28)31-22-20-16(11-9-15-10-12-17(27)30-21(15)20)33-26(7,8)23(22)32-19(29)14-25(4,5)6/h9-12,22-23H,13-14H2,1-8H3/t22-,23-/m1/s1

InChIKey

QZWCEPDQOJBVSZ-DHIUTWEWSA-N

Compound name

[(9R,10R)-9-(3,3-dimethylbutanoyloxy)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3,3-dimethylbutanoate

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]+	459.23772	208.2
[M+Na]+	481.21966	214.9
[M-H]-	457.22316	214.4
[M+NH4]+	476.26426	218.8
[M+K]+	497.19360	216.3
[M+H-H2O]+	441.22770	201.7
[M+HCOO]-	503.22864	218.3
[M+CH3COO]-	517.24429	236.9
[M+Na-2H]-	479.20511	212.7
[M]+	458.22989	217.8
[M]-	458.23099	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23772

208.2

[M+Na]+

481.21966

214.9

[M-H]-

457.22316

214.4

[M+NH4]+

476.26426

218.8

[M+K]+

497.19360

216.3

[M+H-H2O]+

441.22770

201.7

[M+HCOO]-

503.22864

218.3

[M+CH3COO]-

517.24429

236.9

[M+Na-2H]-

479.20511

212.7

[M]+

458.22989

217.8

[M]-

458.23099

217.8

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

Pyranocoumarin t-pencoo deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe