PubChemLite - Compound 4-d (C27H29NO4S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O

InChI

InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1

InChIKey

TWZNCTCQAGRUGQ-RRPNLBNLSA-N

Compound name

(2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)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	209.5
[M+Na]+	486.17095	224.5
[M+NH4]+	481.21555	217.7
[M+K]+	502.14489	213.7
[M-H]-	462.17445	219.0
[M+Na-2H]-	484.15640	217.7
[M]+	463.18118	215.0
[M]-	463.18228	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.18901

209.5

[M+Na]+

486.17095

224.5

[M+NH4]+

481.21555

217.7

[M+K]+

502.14489

213.7

[M-H]-

462.17445

219.0

[M+Na-2H]-

484.15640

217.7

[M]+

463.18118

215.0

[M]-

463.18228

215.0

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

Compound 4-d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe