PubChemLite - Chembl315869 (C27H30O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C

InChI

InChI=1S/C27H30O9/c1-13-12-17(29)33-19-15(13)8-9-16-18(19)20(21(32-14(2)28)24(3,4)35-16)34-23(31)27-11-10-26(7,22(30)36-27)25(27,5)6/h8-9,12,20-21H,10-11H2,1-7H3/t20-,21-,26?,27?/m1/s1

InChIKey

MDLHALARMNGVAE-CUFNRJLSSA-N

Compound name

[(9R,10R)-9-acetyloxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

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]+	499.19628	204.2
[M+Na]+	521.17822	214.8
[M-H]-	497.18172	214.3
[M+NH4]+	516.22282	222.3
[M+K]+	537.15216	216.0
[M+H-H2O]+	481.18626	201.1
[M+HCOO]-	543.18720	213.8
[M+CH3COO]-	557.20285	243.6
[M+Na-2H]-	519.16367	207.4
[M]+	498.18845	216.1
[M]-	498.18955	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.19628

204.2

[M+Na]+

521.17822

214.8

[M-H]-

497.18172

214.3

[M+NH4]+

516.22282

222.3

[M+K]+

537.15216

216.0

[M+H-H2O]+

481.18626

201.1

[M+HCOO]-

543.18720

213.8

[M+CH3COO]-

557.20285

243.6

[M+Na-2H]-

519.16367

207.4

[M]+

498.18845

216.1

[M]-

498.18955

216.1

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

Chembl315869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe