PubChemLite - 152764-52-8 (C31H35NO8)

Structural Information

Molecular Formula

SMILES

CC/C(=C(/C1=CC=C(C=C1)OCCNC)\C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/C4=CC=CC=C4

InChI

InChI=1S/C31H35NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,26-29,31-35H,3,17-18H2,1-2H3,(H,36,37)/b25-24+/t26-,27-,28+,29-,31+/m0/s1

InChIKey

HSQYCNXRYHIGKV-QXBBUDDSSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane-2-carboxylic acid

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]+	550.24355	232.0
[M+Na]+	572.22549	231.0
[M-H]-	548.22899	238.5
[M+NH4]+	567.27009	230.7
[M+K]+	588.19943	229.1
[M+H-H2O]+	532.23353	220.3
[M+HCOO]-	594.23447	241.2
[M+CH3COO]-	608.25012	248.5
[M+Na-2H]-	570.21094	226.0
[M]+	549.23572	230.4
[M]-	549.23682	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.24355

232.0

[M+Na]+

572.22549

231.0

[M-H]-

548.22899

238.5

[M+NH4]+

567.27009

230.7

[M+K]+

588.19943

229.1

[M+H-H2O]+

532.23353

220.3

[M+HCOO]-

594.23447

241.2

[M+CH3COO]-

608.25012

248.5

[M+Na-2H]-

570.21094

226.0

[M]+

549.23572

230.4

[M]-

549.23682

230.4

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

152764-52-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe