CID 86577588

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

Structural Information

Molecular Formula
C27H43BN4O4
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](C)NC(=O)[C@@H](CC4=CN=CC=C4)N
InChI
InChI=1S/C27H43BN4O4/c1-6-7-8-11-23(28-35-22-15-19-14-21(26(19,3)4)27(22,5)36-28)32-24(33)17(2)31-25(34)20(29)13-18-10-9-12-30-16-18/h9-10,12,16-17,19-23H,6-8,11,13-15,29H2,1-5H3,(H,31,34)(H,32,33)/t17-,19-,20+,21-,22+,23-,27-/m0/s1
InChIKey
OWNHHXHRDZNLHA-CNSHTXDASA-N
Compound name
(2R)-2-amino-N-[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]-3-pyridin-3-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.33774 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.34502 241.5
[M+Na]+ 521.32696 236.9
[M-H]- 497.33046 242.0
[M+NH4]+ 516.37156 245.5
[M+K]+ 537.30090 240.9
[M+H-H2O]+ 481.33500 228.0
[M+HCOO]- 543.33594 244.0
[M+CH3COO]- 557.35159 256.5
[M+Na-2H]- 519.31241 238.2
[M]+ 498.33719 252.4
[M]- 498.33829 252.4
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.