CID 86576286

[(1s)-5-amino-1-[[4-phenyl-2-(trimethyl[?]yl)butyl]carbamoyl]pentyl]ammonium chloride

Structural Information

Molecular Formula
C26H42BN3O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CCC4=CC=CC=C4)CNC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C26H42BN3O3/c1-25(2)19-15-22(25)26(3)23(16-19)32-27(33-26)20(13-12-18-9-5-4-6-10-18)17-30-24(31)21(29)11-7-8-14-28/h4-6,9-10,19-23H,7-8,11-17,28-29H2,1-3H3,(H,30,31)/t19-,20?,21+,22-,23+,26-/m1/s1
InChIKey
NPUZZPNCBIKYGL-JOOGXORCSA-N
Compound name
(2S)-2,6-diamino-N-[4-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.3319 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.33918 228.9
[M+Na]+ 478.32112 225.8
[M-H]- 454.32462 230.6
[M+NH4]+ 473.36572 236.2
[M+K]+ 494.29506 227.8
[M+H-H2O]+ 438.32916 216.0
[M+HCOO]- 500.33010 234.2
[M+CH3COO]- 514.34575 248.0
[M+Na-2H]- 476.30657 227.2
[M]+ 455.33135 238.8
[M]- 455.33245 238.8
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.