CID 5311023

Bibp3226

Structural Information

Molecular Formula
C27H31N5O3
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

compound 2d structure
2
Annotation Hits

252
References

2436
Patents

473.24268 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.24996 213.9
[M+Na]+ 496.23190 211.5
[M-H]- 472.23540 220.7
[M+NH4]+ 491.27650 217.9
[M+K]+ 512.20584 208.2
[M+H-H2O]+ 456.23994 202.3
[M+HCOO]- 518.24088 235.0
[M+CH3COO]- 532.25653 249.3
[M+Na-2H]- 494.21735 212.4
[M]+ 473.24213 208.7
[M]- 473.24323 208.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.