PubChemLite - Cromoglicate lisetil (C33H36N2O12)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)OC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1

InChIKey

NGJJDHCBOKNREV-FQEVSTJZSA-N

Compound name

ethyl 5-[2-[(2S)-2,6-diaminohexanoyl]oxy-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate

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]+	653.23408	255.8
[M+Na]+	675.21602	257.1
[M-H]-	651.21952	263.3
[M+NH4]+	670.26062	252.7
[M+K]+	691.18996	261.3
[M+H-H2O]+	635.22406	242.6
[M+HCOO]-	697.22500	269.9
[M+CH3COO]-	711.24065	276.9
[M+Na-2H]-	673.20147	253.5
[M]+	652.22625	269.6
[M]-	652.22735	269.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.23408

255.8

[M+Na]+

675.21602

257.1

[M-H]-

651.21952

263.3

[M+NH4]+

670.26062

252.7

[M+K]+

691.18996

261.3

[M+H-H2O]+

635.22406

242.6

[M+HCOO]-

697.22500

269.9

[M+CH3COO]-

711.24065

276.9

[M+Na-2H]-

673.20147

253.5

[M]+

652.22625

269.6

[M]-

652.22735

269.6

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

Cromoglicate lisetil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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