PubChemLite - Schembl27085589 (C27H30N2O5)

Structural Information

Molecular Formula

SMILES

CCC(=O)NC1=CC2=C(C=C1)C=C(C(=O)O2)C3=C(C=CC(=C3)C(=O)O)CN(C)C4CCCCC4

InChI

InChI=1S/C27H30N2O5/c1-3-25(30)28-20-12-11-17-13-23(27(33)34-24(17)15-20)22-14-18(26(31)32)9-10-19(22)16-29(2)21-7-5-4-6-8-21/h9-15,21H,3-8,16H2,1-2H3,(H,28,30)(H,31,32)

InChIKey

BOLCWRDPBPHVJA-UHFFFAOYSA-N

Compound name

4-[[cyclohexyl(methyl)amino]methyl]-3-[2-oxo-7-(propanoylamino)chromen-3-yl]benzoic 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]+	463.22276	212.3
[M+Na]+	485.20470	214.6
[M-H]-	461.20820	222.1
[M+NH4]+	480.24930	218.5
[M+K]+	501.17864	212.4
[M+H-H2O]+	445.21274	201.2
[M+HCOO]-	507.21368	228.1
[M+CH3COO]-	521.22933	242.9
[M+Na-2H]-	483.19015	211.1
[M]+	462.21493	211.8
[M]-	462.21603	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.22276

212.3

[M+Na]+

485.20470

214.6

[M-H]-

461.20820

222.1

[M+NH4]+

480.24930

218.5

[M+K]+

501.17864

212.4

[M+H-H2O]+

445.21274

201.2

[M+HCOO]-

507.21368

228.1

[M+CH3COO]-

521.22933

242.9

[M+Na-2H]-

483.19015

211.1

[M]+

462.21493

211.8

[M]-

462.21603

211.8

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

Schembl27085589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe