CID 86577617

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

Structural Information

Molecular Formula
C31H56BN3O4
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](CC4CCCCC4)N
InChI
InChI=1S/C31H56BN3O4/c1-7-8-10-15-27(32-38-26-19-22-18-25(30(22,4)5)31(26,6)39-32)35-29(37)24(16-20(2)3)34-28(36)23(33)17-21-13-11-9-12-14-21/h20-27H,7-19,33H2,1-6H3,(H,34,36)(H,35,37)/t22-,23+,24-,25-,26+,27-,31-/m0/s1
InChIKey
RHSHNAUTMVUHNV-XFTGWWEISA-N
Compound name
(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]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

545.4364 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.44368 257.1
[M+Na]+ 568.42562 247.6
[M-H]- 544.42912 256.3
[M+NH4]+ 563.47022 260.0
[M+K]+ 584.39956 251.7
[M+H-H2O]+ 528.43366 245.0
[M+HCOO]- 590.43460 253.9
[M+CH3COO]- 604.45025 266.9
[M+Na-2H]- 566.41107 248.2
[M]+ 545.43585 263.6
[M]- 545.43695 263.6
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.