PubChemLite - Y1 receptor antagonist 1 (C28H33N5O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=C(C=C1)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C28H33N5O3/c1-19(20-14-16-23(34)17-15-20)32-26(35)24(13-8-18-31-28(29)30)33-27(36)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,19,24-25,34H,8,13,18H2,1H3,(H,32,35)(H,33,36)(H4,29,30,31)/t19-,24-/m1/s1

InChIKey

AOUQZUZEYSDMEZ-NTKDMRAZSA-N

Compound name

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1R)-1-(4-hydroxyphenyl)ethyl]pentanamide

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]+	488.26561	218.9
[M+Na]+	510.24755	215.8
[M-H]-	486.25105	225.5
[M+NH4]+	505.29215	222.3
[M+K]+	526.22149	213.0
[M+H-H2O]+	470.25559	207.3
[M+HCOO]-	532.25653	238.6
[M+CH3COO]-	546.27218	253.0
[M+Na-2H]-	508.23300	215.7
[M]+	487.25778	213.5
[M]-	487.25888	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.26561

218.9

[M+Na]+

510.24755

215.8

[M-H]-

486.25105

225.5

[M+NH4]+

505.29215

222.3

[M+K]+

526.22149

213.0

[M+H-H2O]+

470.25559

207.3

[M+HCOO]-

532.25653

238.6

[M+CH3COO]-

546.27218

253.0

[M+Na-2H]-

508.23300

215.7

[M]+

487.25778

213.5

[M]-

487.25888

213.5

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

Y1 receptor antagonist 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe