PubChemLite - Ns00117855 (C28H33NO9)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2CC3=CC(=C(C=C3C2=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CC5=CC=CC=C5

InChI

InChI=1S/C28H33NO9/c30-20-12-17-11-18(10-15-6-8-29(9-7-15)14-16-4-2-1-3-5-16)22(31)19(17)13-21(20)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h1-5,12-13,15,18,23-26,28,30,32-34H,6-11,14H2,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1

InChIKey

ZPRHUWFRFRXVHF-XUCPCBLWSA-N

Compound name

(2S,3S,4S,5R)-6-[[2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-3-oxo-1,2-dihydroinden-5-yl]oxy]-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]+	528.22278	222.1
[M+Na]+	550.20472	222.9
[M-H]-	526.20822	227.6
[M+NH4]+	545.24932	223.4
[M+K]+	566.17866	220.3
[M+H-H2O]+	510.21276	212.9
[M+HCOO]-	572.21370	225.2
[M+CH3COO]-	586.22935	240.5
[M+Na-2H]-	548.19017	214.2
[M]+	527.21495	217.4
[M]-	527.21605	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.22278

222.1

[M+Na]+

550.20472

222.9

[M-H]-

526.20822

227.6

[M+NH4]+

545.24932

223.4

[M+K]+

566.17866

220.3

[M+H-H2O]+

510.21276

212.9

[M+HCOO]-

572.21370

225.2

[M+CH3COO]-

586.22935

240.5

[M+Na-2H]-

548.19017

214.2

[M]+

527.21495

217.4

[M]-

527.21605

217.4

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

Ns00117855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe