PubChemLite - (2s,3r)-3-(4-hydroxyphenyl)-2-(4-{[(2s)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (C27H29NO4S)

Structural Information

Molecular Formula

SMILES

C[C@@H](COC1=CC=C(C=C1)[C@H]2[C@H](SC3=C(O2)C=CC(=C3)O)C4=CC=C(C=C4)O)N5CCCC5

InChI

InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27+/m0/s1

InChIKey

UZOOIPXOYYJULJ-RHLLTPQKSA-N

Compound name

(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

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]+	464.18901	209.2
[M+Na]+	486.17095	213.1
[M-H]-	462.17445	218.6
[M+NH4]+	481.21555	216.1
[M+K]+	502.14489	208.0
[M+H-H2O]+	446.17899	200.1
[M+HCOO]-	508.17993	216.6
[M+CH3COO]-	522.19558	215.9
[M+Na-2H]-	484.15640	205.3
[M]+	463.18118	208.5
[M]-	463.18228	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.18901

209.2

[M+Na]+

486.17095

213.1

[M-H]-

462.17445

218.6

[M+NH4]+

481.21555

216.1

[M+K]+

502.14489

208.0

[M+H-H2O]+

446.17899

200.1

[M+HCOO]-

508.17993

216.6

[M+CH3COO]-

522.19558

215.9

[M+Na-2H]-

484.15640

205.3

[M]+

463.18118

208.5

[M]-

463.18228

208.5

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

(2s,3r)-3-(4-hydroxyphenyl)-2-(4-{[(2s)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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