PubChemLite - Chembl90442 (C25H28O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28O8/c1-12-11-15(26)30-17-13(12)7-8-14-16(17)18(19(27)22(2,3)32-14)31-21(29)25-10-9-24(6,20(28)33-25)23(25,4)5/h7-8,11,18-19,27H,9-10H2,1-6H3/t18-,19-,24?,25?/m1/s1

InChIKey

HAMUAUBXXBEBGY-WWVRUBFXSA-N

Compound name

[(9R,10R)-9-hydroxy-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]+	457.18568	196.2
[M+Na]+	479.16762	207.8
[M-H]-	455.17112	205.6
[M+NH4]+	474.21222	215.8
[M+K]+	495.14156	207.6
[M+H-H2O]+	439.17566	193.1
[M+HCOO]-	501.17660	205.8
[M+CH3COO]-	515.19225	234.0
[M+Na-2H]-	477.15307	200.3
[M]+	456.17785	205.9
[M]-	456.17895	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.18568

196.2

[M+Na]+

479.16762

207.8

[M-H]-

455.17112

205.6

[M+NH4]+

474.21222

215.8

[M+K]+

495.14156

207.6

[M+H-H2O]+

439.17566

193.1

[M+HCOO]-

501.17660

205.8

[M+CH3COO]-

515.19225

234.0

[M+Na-2H]-

477.15307

200.3

[M]+

456.17785

205.9

[M]-

456.17895

205.9

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

Chembl90442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe