PubChemLite - 127882-81-9 (C27H23FO8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)OC6=CC=C(C=C6)F

InChI

InChI=1S/C27H23FO8/c1-31-21-7-13(8-22(32-2)25(21)29)23-16-9-19-20(35-12-34-19)10-17(16)26(18-11-33-27(30)24(18)23)36-15-5-3-14(28)4-6-15/h3-10,18,23-24,26,29H,11-12H2,1-2H3/t18-,23+,24-,26+/m0/s1

InChIKey

UMMMPHSPVYALOO-DLTDCEFJSA-N

Compound name

(5S,5aR,8aR,9R)-5-(4-fluorophenoxy)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

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]+	495.14498	212.9
[M+Na]+	517.12692	221.1
[M-H]-	493.13042	225.5
[M+NH4]+	512.17152	221.7
[M+K]+	533.10086	220.7
[M+H-H2O]+	477.13496	205.6
[M+HCOO]-	539.13590	224.4
[M+CH3COO]-	553.15155	222.0
[M+Na-2H]-	515.11237	210.3
[M]+	494.13715	219.2
[M]-	494.13825	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14498

212.9

[M+Na]+

517.12692

221.1

[M-H]-

493.13042

225.5

[M+NH4]+

512.17152

221.7

[M+K]+

533.10086

220.7

[M+H-H2O]+

477.13496

205.6

[M+HCOO]-

539.13590

224.4

[M+CH3COO]-

553.15155

222.0

[M+Na-2H]-

515.11237

210.3

[M]+

494.13715

219.2

[M]-

494.13825

219.2

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

127882-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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