PubChemLite - Chembl289188 (C32H32N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)O)O)O)NC(=O)C4=CC(=CC=C4)O

InChI

InChI=1S/C32H32N2O6/c35-25-15-7-13-23(19-25)31(39)33-27(17-21-9-3-1-4-10-21)29(37)30(38)28(18-22-11-5-2-6-12-22)34-32(40)24-14-8-16-26(36)20-24/h1-16,19-20,27-30,35-38H,17-18H2,(H,33,39)(H,34,40)/t27-,28-,29-,30+/m0/s1

InChIKey

YKSLKGFNNMLLTG-GCXHJFECSA-N

Compound name

N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(3-hydroxybenzoyl)amino]-1,6-diphenylhexan-2-yl]-3-hydroxybenzamide

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]+	541.23328	225.7
[M+Na]+	563.21522	222.1
[M-H]-	539.21872	231.1
[M+NH4]+	558.25982	224.7
[M+K]+	579.18916	219.0
[M+H-H2O]+	523.22326	214.4
[M+HCOO]-	585.22420	237.6
[M+CH3COO]-	599.23985	246.9
[M+Na-2H]-	561.20067	221.7
[M]+	540.22545	220.9
[M]-	540.22655	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.23328

225.7

[M+Na]+

563.21522

222.1

[M-H]-

539.21872

231.1

[M+NH4]+

558.25982

224.7

[M+K]+

579.18916

219.0

[M+H-H2O]+

523.22326

214.4

[M+HCOO]-

585.22420

237.6

[M+CH3COO]-

599.23985

246.9

[M+Na-2H]-

561.20067

221.7

[M]+

540.22545

220.9

[M]-

540.22655

220.9

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

Chembl289188

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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