PubChemLite - Bibp3226 (C27H31N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O

InChI

InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1

InChIKey

KUWBXRGRMQZCSS-HSZRJFAPSA-N

Compound name

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]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]+	474.24996	218.4
[M+Na]+	496.23190	224.6
[M+NH4]+	491.27650	221.7
[M+K]+	512.20584	219.6
[M-H]-	472.23540	224.3
[M+Na-2H]-	494.21735	224.4
[M]+	473.24213	220.2
[M]-	473.24323	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.24996

218.4

[M+Na]+

496.23190

224.6

[M+NH4]+

491.27650

221.7

[M+K]+

512.20584

219.6

[M-H]-

472.23540

224.3

[M+Na-2H]-

494.21735

224.4

[M]+

473.24213

220.2

[M]-

473.24323

220.2

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

Bibp3226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe