CID 86576404

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

Structural Information

Molecular Formula
C24H38BN3O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CNC(=O)[C@H](CCCCN)N)C4=CC=CC=C4
InChI
InChI=1S/C24H38BN3O3/c1-23(2)17-13-20(23)24(3)21(14-17)30-25(31-24)18(16-9-5-4-6-10-16)15-28-22(29)19(27)11-7-8-12-26/h4-6,9-10,17-21H,7-8,11-15,26-27H2,1-3H3,(H,28,29)/t17-,18?,19+,20-,21+,24-/m1/s1
InChIKey
VZMYFMKDWVYIBO-CRRMTQSJSA-N
Compound name
(2S)-2,6-diamino-N-[2-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.30063 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.30791 220.0
[M+Na]+ 450.28985 217.8
[M-H]- 426.29335 222.2
[M+NH4]+ 445.33445 228.5
[M+K]+ 466.26379 220.2
[M+H-H2O]+ 410.29789 207.4
[M+HCOO]- 472.29883 226.1
[M+CH3COO]- 486.31448 242.5
[M+Na-2H]- 448.27530 219.3
[M]+ 427.30008 229.4
[M]- 427.30118 229.4
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.