PubChemLite - Hjt88wgv6m (C28H28N2O8)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=C(C=C1)OCCC(=O)NC(=O)C2=CC=CC=C2)N(CC(=O)O)C(=O)OC3=CC=C(C=C3)OC

InChI

InChI=1S/C28H28N2O8/c1-19(30(18-26(32)33)28(35)38-24-14-12-22(36-2)13-15-24)20-8-10-23(11-9-20)37-17-16-25(31)29-27(34)21-6-4-3-5-7-21/h3-15,19H,16-18H2,1-2H3,(H,32,33)(H,29,31,34)/t19-/m0/s1

InChIKey

AEWJTNXBDXRZGX-IBGZPJMESA-N

Compound name

2-[[(1S)-1-[4-(3-benzamido-3-oxopropoxy)phenyl]ethyl]-(4-methoxyphenoxy)carbonylamino]acetic 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]+	521.19188	222.2
[M+Na]+	543.17382	221.5
[M-H]-	519.17732	230.3
[M+NH4]+	538.21842	225.2
[M+K]+	559.14776	222.0
[M+H-H2O]+	503.18186	210.4
[M+HCOO]-	565.18280	241.0
[M+CH3COO]-	579.19845	248.7
[M+Na-2H]-	541.15927	219.1
[M]+	520.18405	226.9
[M]-	520.18515	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.19188

222.2

[M+Na]+

543.17382

221.5

[M-H]-

519.17732

230.3

[M+NH4]+

538.21842

225.2

[M+K]+

559.14776

222.0

[M+H-H2O]+

503.18186

210.4

[M+HCOO]-

565.18280

241.0

[M+CH3COO]-

579.19845

248.7

[M+Na-2H]-

541.15927

219.1

[M]+

520.18405

226.9

[M]-

520.18515

226.9

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

Hjt88wgv6m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe