PubChemLite - 1-{[1-(2-amino-3-phenyl-propionyl)-pyrrolidine-2-carbonyl]-amino}-2-(3-cyano-phenyl)-ethaneboronic acid (C23H27BN4O4)

Structural Information

Molecular Formula

SMILES

B([C@H](CC1=CC(=CC=C1)C#N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3=CC=CC=C3)N)(O)O

InChI

InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1

InChIKey

UFOIPTZMXQILSG-HKBOAZHASA-N

Compound name

[(1R)-1-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)ethyl]boronic 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]+	435.21980	210.2
[M+Na]+	457.20174	211.9
[M-H]-	433.20524	212.1
[M+NH4]+	452.24634	215.2
[M+K]+	473.17568	206.6
[M+H-H2O]+	417.20978	193.9
[M+HCOO]-	479.21072	220.4
[M+CH3COO]-	493.22637	236.3
[M+Na-2H]-	455.18719	203.3
[M]+	434.21197	199.1
[M]-	434.21307	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.21980

210.2

[M+Na]+

457.20174

211.9

[M-H]-

433.20524

212.1

[M+NH4]+

452.24634

215.2

[M+K]+

473.17568

206.6

[M+H-H2O]+

417.20978

193.9

[M+HCOO]-

479.21072

220.4

[M+CH3COO]-

493.22637

236.3

[M+Na-2H]-

455.18719

203.3

[M]+

434.21197

199.1

[M]-

434.21307

199.1

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

1-{[1-(2-amino-3-phenyl-propionyl)-pyrrolidine-2-carbonyl]-amino}-2-(3-cyano-phenyl)-ethaneboronic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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