CID 86576294

[(1s)-5-amino-1-[[3-phenyl-2-(trimethyl[?]yl)propyl]carbamoyl]pentyl]ammonium chloride

Structural Information

Molecular Formula
C25H40BN3O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CC4=CC=CC=C4)CNC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C25H40BN3O3/c1-24(2)18-14-21(24)25(3)22(15-18)31-26(32-25)19(13-17-9-5-4-6-10-17)16-29-23(30)20(28)11-7-8-12-27/h4-6,9-10,18-22H,7-8,11-16,27-28H2,1-3H3,(H,29,30)/t18-,19?,20+,21-,22+,25-/m1/s1
InChIKey
ZHBSDBAZMVEZRM-JHDIPWMESA-N
Compound name
(2S)-2,6-diamino-N-[3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.31628 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.32356 224.4
[M+Na]+ 464.30550 221.8
[M-H]- 440.30900 226.4
[M+NH4]+ 459.35010 232.3
[M+K]+ 480.27944 224.0
[M+H-H2O]+ 424.31354 211.7
[M+HCOO]- 486.31448 230.1
[M+CH3COO]- 500.33013 245.3
[M+Na-2H]- 462.29095 223.2
[M]+ 441.31573 234.1
[M]- 441.31683 234.1
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.