CID 71562389

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

Structural Information

Molecular Formula
C18H34BN3O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)CCNC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C18H34BN3O3/c1-17(2)12-10-14(17)18(3)15(11-12)24-19(25-18)7-9-22-16(23)13(21)6-4-5-8-20/h12-15H,4-11,20-21H2,1-3H3,(H,22,23)/t12-,13+,14-,15+,18-/m1/s1
InChIKey
YHRQTXVWBBRCCR-FQRJBHLQSA-N
Compound name
(2S)-2,6-diamino-N-[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

351.26932 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.27660 200.1
[M+Na]+ 374.25854 199.5
[M-H]- 350.26204 199.8
[M+NH4]+ 369.30314 212.2
[M+K]+ 390.23248 202.3
[M+H-H2O]+ 334.26658 189.8
[M+HCOO]- 396.26752 207.7
[M+CH3COO]- 410.28317 228.7
[M+Na-2H]- 372.24399 201.7
[M]+ 351.26877 210.5
[M]- 351.26987 210.5
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.