172300-93-5 (C29H39N3O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C29H39N3O10/c1-17-6-5-7-18(2)23(17)30-22(34)15-32-12-10-31(11-13-32)14-19(33)16-40-20-8-3-4-9-21(20)41-29-26(37)24(35)25(36)27(42-29)28(38)39/h3-9,19,24-27,29,33,35-37H,10-16H2,1-2H3,(H,30,34)(H,38,39)/t19?,24-,25-,26+,27-,29?/m0/s1

InChIKey

YLNYEZQRRIKMQF-OWECDQGASA-N

Compound name

(2S,3S,4S,5R)-6-[2-[3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-hydroxypropoxy]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]+	590.270826	236.8
[M+Na]+	612.252768	234.2
[M-H]-	588.256274	239.4
[M+NH4]+	607.297373	230.6
[M+K]+	628.226708	234.2
[M+H-H2O]+	572.260810	224.7
[M+HCOO]-	634.261751	238.6
[M+CH3COO]-	648.277401	256.1
[M+Na-2H]-	610.238216	228.8
[M]+	589.26300142	233.6
[M]-	589.26409858	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.270826

236.8

[M+Na]+

612.252768

234.2

[M-H]-

588.256274

239.4

[M+NH4]+

607.297373

230.6

[M+K]+

628.226708

234.2

[M+H-H2O]+

572.260810

224.7

[M+HCOO]-

634.261751

238.6

[M+CH3COO]-

648.277401

256.1

[M+Na-2H]-

610.238216

228.8

[M]+

589.26300142

233.6

[M]-

589.26409858

233.6

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

172300-93-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe