CID 86577582

[(r)-[[(2s)-2-[[(2s)-2-amino-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-phenyl-methyl]boronic acid

Structural Information

Molecular Formula
C25H28BN3O4
SMILES
B([C@H](C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)N)(O)O
InChI
InChI=1S/C25H28BN3O4/c27-21(16-18-10-4-1-5-11-18)24(30)28-22(17-19-12-6-2-7-13-19)25(31)29-23(26(32)33)20-14-8-3-9-15-20/h1-15,21-23,32-33H,16-17,27H2,(H,28,30)(H,29,31)/t21-,22-,23-/m0/s1
InChIKey
LQCPAKBMDWAOJG-VABKMULXSA-N
Compound name
[(R)-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-phenylmethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.2173 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.22458 205.1
[M+Na]+ 468.20652 202.3
[M-H]- 444.21002 209.6
[M+NH4]+ 463.25112 209.3
[M+K]+ 484.18046 199.3
[M+H-H2O]+ 428.21456 194.6
[M+HCOO]- 490.21550 221.3
[M+CH3COO]- 504.23115 234.5
[M+Na-2H]- 466.19197 202.7
[M]+ 445.21675 199.3
[M]- 445.21785 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.