Ns00117503 (C32H37NO8)

Structural Information

Molecular Formula

SMILES

CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC(=CC=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/C4=CC=CC=C4

InChI

InChI=1S/C32H37NO8/c1-4-25(20-9-6-5-7-10-20)26(21-13-15-23(16-14-21)39-18-17-33(2)3)22-11-8-12-24(19-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-16,19,27-30,32,34-36H,4,17-18H2,1-3H3,(H,37,38)/b26-25+/t27-,28-,29+,30-,32?/m0/s1

InChIKey

LLJQVSGWCSTGGW-AITOGICDSA-N

Compound name

(2S,3S,4S,5R)-6-[3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-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]+	564.259176	236.0
[M+Na]+	586.241118	234.7
[M-H]-	562.244624	243.7
[M+NH4]+	581.285723	234.7
[M+K]+	602.215058	234.0
[M+H-H2O]+	546.249160	224.2
[M+HCOO]-	608.250101	245.3
[M+CH3COO]-	622.265751	254.1
[M+Na-2H]-	584.226566	228.9
[M]+	563.25135142	235.8
[M]-	563.25244858	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.259176

236.0

[M+Na]+

586.241118

234.7

[M-H]-

562.244624

243.7

[M+NH4]+

581.285723

234.7

[M+K]+

602.215058

234.0

[M+H-H2O]+

546.249160

224.2

[M+HCOO]-

608.250101

245.3

[M+CH3COO]-

622.265751

254.1

[M+Na-2H]-

584.226566

228.9

[M]+

563.25135142

235.8

[M]-

563.25244858

235.8

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

Ns00117503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe