PubChemLite - 291533-11-4 (C24H27N3O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O

InChI

InChI=1S/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30)

InChIKey

JAYVKNDQKXUNOJ-UHFFFAOYSA-N

Compound name

2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic 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]+	502.16426	223.3
[M+Na]+	524.14620	225.8
[M-H]-	500.14970	225.9
[M+NH4]+	519.19080	224.0
[M+K]+	540.12014	221.8
[M+H-H2O]+	484.15424	207.0
[M+HCOO]-	546.15518	227.1
[M+CH3COO]-	560.17083	239.7
[M+Na-2H]-	522.13165	221.2
[M]+	501.15643	217.4
[M]-	501.15753	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16426

223.3

[M+Na]+

524.14620

225.8

[M-H]-

500.14970

225.9

[M+NH4]+

519.19080

224.0

[M+K]+

540.12014

221.8

[M+H-H2O]+

484.15424

207.0

[M+HCOO]-

546.15518

227.1

[M+CH3COO]-

560.17083

239.7

[M+Na-2H]-

522.13165

221.2

[M]+

501.15643

217.4

[M]-

501.15753

217.4

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

291533-11-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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