PubChemLite - Ru84687 (C31H34N3O8P)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CC1=CC(=C(C=C1)OP(=O)(O)O)C=O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1

InChIKey

SAFPHFWYRLLBFO-NSOVKSMOSA-N

Compound name

[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formylphenyl] dihydrogen phosphate

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]+	608.21568	240.5
[M+Na]+	630.19762	237.6
[M-H]-	606.20112	247.5
[M+NH4]+	625.24222	238.1
[M+K]+	646.17156	242.8
[M+H-H2O]+	590.20566	227.0
[M+HCOO]-	652.20660	256.7
[M+CH3COO]-	666.22225	259.8
[M+Na-2H]-	628.18307	234.7
[M]+	607.20785	235.8
[M]-	607.20895	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.21568

240.5

[M+Na]+

630.19762

237.6

[M-H]-

606.20112

247.5

[M+NH4]+

625.24222

238.1

[M+K]+

646.17156

242.8

[M+H-H2O]+

590.20566

227.0

[M+HCOO]-

652.20660

256.7

[M+CH3COO]-

666.22225

259.8

[M+Na-2H]-

628.18307

234.7

[M]+

607.20785

235.8

[M]-

607.20895

235.8

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

Ru84687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe