PubChemLite - 3-[5-(4-bromo-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione (C32H47BrO10)

Structural Information

Molecular Formula

SMILES

CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=C(C=C4)Br)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C

InChI

InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)21-9-10-22(33)23(35)12-21)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3

InChIKey

YTEIBWLHCKUPNQ-UHFFFAOYSA-N

Compound name

3-[5-(4-bromo-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

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]+	671.24248	251.6
[M+Na]+	693.22442	254.6
[M-H]-	669.22792	254.1
[M+NH4]+	688.26902	254.0
[M+K]+	709.19836	252.8
[M+H-H2O]+	653.23246	254.6
[M+HCOO]-	715.23340	244.8
[M+CH3COO]-	729.24905	261.8
[M+Na-2H]-	691.20987	248.4
[M]+	670.23465	271.0
[M]-	670.23575	271.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.24248

251.6

[M+Na]+

693.22442

254.6

[M-H]-

669.22792

254.1

[M+NH4]+

688.26902

254.0

[M+K]+

709.19836

252.8

[M+H-H2O]+

653.23246

254.6

[M+HCOO]-

715.23340

244.8

[M+CH3COO]-

729.24905

261.8

[M+Na-2H]-

691.20987

248.4

[M]+

670.23465

271.0

[M]-

670.23575

271.0

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

3-[5-(4-bromo-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe