CID 86577719

[(1r)-1-[(4-fluorophenyl)methyl]-2-[[(1s)-1-methyl-2-oxo-2-[[(r)-phenyl-(trimethyl[?]yl)methyl]amino]ethyl]amino]-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C29H37BFN3O4
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)[C@H](C4=CC=CC=C4)NC(=O)[C@H](C)NC(=O)[C@@H](CC5=CC=C(C=C5)F)N
InChI
InChI=1S/C29H37BFN3O4/c1-17(33-27(36)22(32)14-18-10-12-21(31)13-11-18)26(35)34-25(19-8-6-5-7-9-19)30-37-24-16-20-15-23(28(20,2)3)29(24,4)38-30/h5-13,17,20,22-25H,14-16,32H2,1-4H3,(H,33,36)(H,34,35)/t17-,20+,22+,23+,24-,25-,29+/m0/s1
InChIKey
COMSMEITFGVMQH-DNANXFIGSA-N
Compound name
(2R)-2-amino-3-(4-fluorophenyl)-N-[(2S)-1-oxo-1-[[(R)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]propan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.28613 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.29341 241.5
[M+Na]+ 544.27535 238.4
[M-H]- 520.27885 245.5
[M+NH4]+ 539.31995 245.6
[M+K]+ 560.24929 241.8
[M+H-H2O]+ 504.28339 226.6
[M+HCOO]- 566.28433 244.9
[M+CH3COO]- 580.29998 259.5
[M+Na-2H]- 542.26080 238.1
[M]+ 521.28558 249.7
[M]- 521.28668 249.7
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.