PubChemLite - Ns00117379 (C29H35NO9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C29H35NO9/c1-37-21-13-18-12-19(11-16-7-9-30(10-8-16)15-17-5-3-2-4-6-17)23(31)20(18)14-22(21)38-29-26(34)24(32)25(33)27(39-29)28(35)36/h2-6,13-14,16,19,24-27,29,32-34H,7-12,15H2,1H3,(H,35,36)/t19?,24-,25-,26+,27-,29?/m0/s1

InChIKey

GUJDLRRGLWFUSI-OWECDQGASA-N

Compound name

(2S,3S,4S,5R)-6-[[2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-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]+	542.23848	226.3
[M+Na]+	564.22042	227.0
[M-H]-	540.22392	232.8
[M+NH4]+	559.26502	227.6
[M+K]+	580.19436	224.9
[M+H-H2O]+	524.22846	216.6
[M+HCOO]-	586.22940	230.5
[M+CH3COO]-	600.24505	245.0
[M+Na-2H]-	562.20587	218.2
[M]+	541.23065	223.4
[M]-	541.23175	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.23848

226.3

[M+Na]+

564.22042

227.0

[M-H]-

540.22392

232.8

[M+NH4]+

559.26502

227.6

[M+K]+

580.19436

224.9

[M+H-H2O]+

524.22846

216.6

[M+HCOO]-

586.22940

230.5

[M+CH3COO]-

600.24505

245.0

[M+Na-2H]-

562.20587

218.2

[M]+

541.23065

223.4

[M]-

541.23175

223.4

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

Ns00117379

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe