PubChemLite - 127882-83-1 (C27H24O8S)

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)SC6=CC=C(C=C6)O

InChI

InChI=1S/C27H24O8S/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/h3-10,18,23-24,26,28-29H,11-12H2,1-2H3/t18-,23+,24-,26+/m0/s1

InChIKey

LMBVICULWBZMLW-DLTDCEFJSA-N

Compound name

(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(4-hydroxyphenyl)sulfanyl-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]+	509.12648	214.7
[M+Na]+	531.10842	222.8
[M-H]-	507.11192	227.3
[M+NH4]+	526.15302	223.4
[M+K]+	547.08236	222.5
[M+H-H2O]+	491.11646	210.5
[M+HCOO]-	553.11740	222.4
[M+CH3COO]-	567.13305	223.6
[M+Na-2H]-	529.09387	212.5
[M]+	508.11865	223.5
[M]-	508.11975	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.12648

214.7

[M+Na]+

531.10842

222.8

[M-H]-

507.11192

227.3

[M+NH4]+

526.15302

223.4

[M+K]+

547.08236

222.5

[M+H-H2O]+

491.11646

210.5

[M+HCOO]-

553.11740

222.4

[M+CH3COO]-

567.13305

223.6

[M+Na-2H]-

529.09387

212.5

[M]+

508.11865

223.5

[M]-

508.11975

223.5

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

127882-83-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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