PubChemLite - Chembl89774 (C25H32O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C

InChI

InChI=1S/C25H32O7/c1-13(2)10-18(26)30-23-21-17(9-8-16-15(5)12-20(28)29-22(16)21)32-25(6,7)24(23)31-19(27)11-14(3)4/h8-9,12-14,23-24H,10-11H2,1-7H3/t23-,24-/m1/s1

InChIKey

GCXLCEYAPFGYNO-DNQXCXABSA-N

Compound name

[(9R,10R)-4,8,8-trimethyl-9-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-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]+	445.22208	204.9
[M+Na]+	467.20402	211.5
[M-H]-	443.20752	211.1
[M+NH4]+	462.24862	215.8
[M+K]+	483.17796	212.7
[M+H-H2O]+	427.21206	197.6
[M+HCOO]-	489.21300	216.3
[M+CH3COO]-	503.22865	237.6
[M+Na-2H]-	465.18947	203.9
[M]+	444.21425	214.3
[M]-	444.21535	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.22208

204.9

[M+Na]+

467.20402

211.5

[M-H]-

443.20752

211.1

[M+NH4]+

462.24862

215.8

[M+K]+

483.17796

212.7

[M+H-H2O]+

427.21206

197.6

[M+HCOO]-

489.21300

216.3

[M+CH3COO]-

503.22865

237.6

[M+Na-2H]-

465.18947

203.9

[M]+

444.21425

214.3

[M]-

444.21535

214.3

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

Chembl89774

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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