CID 86577420

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

Structural Information

Molecular Formula
C32H50BN3O4
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](CC5CCCCC5)N
InChI
InChI=1S/C32H50BN3O4/c1-6-20(2)27(35-29(37)24(34)17-21-13-9-7-10-14-21)30(38)36-28(22-15-11-8-12-16-22)33-39-26-19-23-18-25(31(23,3)4)32(26,5)40-33/h8,11-12,15-16,20-21,23-28H,6-7,9-10,13-14,17-19,34H2,1-5H3,(H,35,37)(H,36,38)/t20?,23-,24-,25-,26+,27+,28+,32-/m1/s1
InChIKey
XOJGYZIMTOJNQA-HQQXWTCISA-N
Compound name
(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]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

551.38947 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.39675 249.8
[M+Na]+ 574.37869 241.2
[M-H]- 550.38219 252.5
[M+NH4]+ 569.42329 251.9
[M+K]+ 590.35263 245.4
[M+H-H2O]+ 534.38673 236.0
[M+HCOO]- 596.38767 247.9
[M+CH3COO]- 610.40332 266.0
[M+Na-2H]- 572.36414 242.6
[M]+ 551.38892 254.5
[M]- 551.39002 254.5
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.