CID 86577472

[(1r)-1-[(3-fluorophenyl)methyl]-2-[[(1s)-2-methyl-1-[[(r)-phenyl-(trimethyl[?]yl)methyl]carbamoyl]butyl]amino]-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C32H43BFN3O4
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(C)CC)NC(=O)[C@@H](CC5=CC(=CC=C5)F)N
InChI
InChI=1S/C32H43BFN3O4/c1-6-19(2)27(36-29(38)24(35)16-20-11-10-14-23(34)15-20)30(39)37-28(21-12-8-7-9-13-21)33-40-26-18-22-17-25(31(22,3)4)32(26,5)41-33/h7-15,19,22,24-28H,6,16-18,35H2,1-5H3,(H,36,38)(H,37,39)/t19?,22-,24-,25-,26+,27+,28+,32-/m1/s1
InChIKey
UCHWYIFXBAHNAC-PQYYYSTOSA-N
Compound name
(2S)-2-[[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-3-methyl-N-[(R)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.33307 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.34035 256.7
[M+Na]+ 586.32229 251.8
[M-H]- 562.32579 260.0
[M+NH4]+ 581.36689 258.9
[M+K]+ 602.29623 255.4
[M+H-H2O]+ 546.33033 241.6
[M+HCOO]- 608.33127 257.9
[M+CH3COO]- 622.34692 268.4
[M+Na-2H]- 584.30774 250.5
[M]+ 563.33252 265.0
[M]- 563.33362 265.0
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.