CID 86577550

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

Structural Information

Molecular Formula
C32H43BClN3O4
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=C(C=C5)Cl)N
InChI
InChI=1S/C32H43BClN3O4/c1-6-19(2)27(36-29(38)24(35)16-20-12-14-23(34)15-13-20)30(39)37-28(21-10-8-7-9-11-21)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
AEQQCVWTFYBKRD-PQYYYSTOSA-N
Compound name
(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)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

579.3035 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.31078 255.5
[M+Na]+ 602.29272 251.7
[M-H]- 578.29622 260.1
[M+NH4]+ 597.33732 258.3
[M+K]+ 618.26666 254.4
[M+H-H2O]+ 562.30076 242.6
[M+HCOO]- 624.30170 254.1
[M+CH3COO]- 638.31735 268.9
[M+Na-2H]- 600.27817 250.2
[M]+ 579.30295 267.6
[M]- 579.30405 267.6
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.