CID 86577615

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

Structural Information

Molecular Formula
C32H46BN3O4
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=CC5=CC=CC=C5C=C4)N
InChI
InChI=1S/C32H46BN3O4/c1-6-7-8-13-28(33-39-27-19-24-18-26(31(24,3)4)32(27,5)40-33)36-29(37)20(2)35-30(38)25(34)17-21-14-15-22-11-9-10-12-23(22)16-21/h9-12,14-16,20,24-28H,6-8,13,17-19,34H2,1-5H3,(H,35,38)(H,36,37)/t20-,24-,25+,26-,27+,28-,32-/m0/s1
InChIKey
VQXMBWXMTVIZOD-HSGUNPSFSA-N
Compound name
(2R)-2-amino-3-naphthalen-2-yl-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]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.35815 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.36543 252.6
[M+Na]+ 570.34737 247.6
[M-H]- 546.35087 254.5
[M+NH4]+ 565.39197 256.6
[M+K]+ 586.32131 250.6
[M+H-H2O]+ 530.35541 238.5
[M+HCOO]- 592.35635 253.8
[M+CH3COO]- 606.37200 266.7
[M+Na-2H]- 568.33282 248.5
[M]+ 547.35760 263.1
[M]- 547.35870 263.1
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.