CID 86577619

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

Structural Information

Molecular Formula
C30H49BN4O4
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CCCCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC4=CN=CC=C4)N
InChI
InChI=1S/C30H49BN4O4/c1-7-8-9-12-26(31-38-25-17-21-16-24(29(21,4)5)30(25,6)39-31)35-28(37)23(14-19(2)3)34-27(36)22(32)15-20-11-10-13-33-18-20/h10-11,13,18-19,21-26H,7-9,12,14-17,32H2,1-6H3,(H,34,36)(H,35,37)/t21-,22+,23-,24-,25+,26-,30-/m0/s1
InChIKey
GBZXCJLDJBVNRC-CEIMXFTMSA-N
Compound name
(2S)-2-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]-4-methyl-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.3847 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.39198 256.9
[M+Na]+ 563.37392 250.5
[M-H]- 539.37742 256.7
[M+NH4]+ 558.41852 258.9
[M+K]+ 579.34786 254.7
[M+H-H2O]+ 523.38196 243.2
[M+HCOO]- 585.38290 257.2
[M+CH3COO]- 599.39855 265.4
[M+Na-2H]- 561.35937 250.9
[M]+ 540.38415 267.9
[M]- 540.38525 267.9
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.