Glucametacin (C25H27ClN2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C25H27ClN2O8/c1-13-17(10-22(32)27-19(11-29)23(33)24(34)21(31)12-30)18-9-16(36-2)7-8-20(18)28(13)25(35)14-3-5-15(26)6-4-14/h3-9,11,19,21,23-24,30-31,33-34H,10,12H2,1-2H3,(H,27,32)/t19-,21+,23+,24+/m0/s1

InChIKey

XLVXAUNDHWERBM-IVGWJTKZSA-N

Compound name

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

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]+	519.152846	215.0
[M+Na]+	541.134788	218.5
[M-H]-	517.138294	216.9
[M+NH4]+	536.179393	220.0
[M+K]+	557.108728	215.9
[M+H-H2O]+	501.142830	208.4
[M+HCOO]-	563.143771	223.1
[M+CH3COO]-	577.159421	239.9
[M+Na-2H]-	539.120236	209.0
[M]+	518.14502142	221.6
[M]-	518.14611858	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.152846

215.0

[M+Na]+

541.134788

218.5

[M-H]-

517.138294

216.9

[M+NH4]+

536.179393

220.0

[M+K]+

557.108728

215.9

[M+H-H2O]+

501.142830

208.4

[M+HCOO]-

563.143771

223.1

[M+CH3COO]-

577.159421

239.9

[M+Na-2H]-

539.120236

209.0

[M]+

518.14502142

221.6

[M]-

518.14611858

221.6

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

Glucametacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe