CID 86576400

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

Structural Information

Molecular Formula
C29H42BN3O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CC4=CC5=CC=CC=C5C=C4)CNC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C29H42BN3O3/c1-28(2)22-16-25(28)29(3)26(17-22)35-30(36-29)23(18-33-27(34)24(32)10-6-7-13-31)15-19-11-12-20-8-4-5-9-21(20)14-19/h4-5,8-9,11-12,14,22-26H,6-7,10,13,15-18,31-32H2,1-3H3,(H,33,34)/t22-,23?,24+,25-,26+,29-/m1/s1
InChIKey
DHPHTIBEIMENGJ-INSVAEFFSA-N
Compound name
(2S)-2,6-diamino-N-[3-naphthalen-2-yl-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

491.3319 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.33918 234.8
[M+Na]+ 514.32112 232.3
[M-H]- 490.32462 237.3
[M+NH4]+ 509.36572 241.4
[M+K]+ 530.29506 233.7
[M+H-H2O]+ 474.32916 220.7
[M+HCOO]- 536.33010 238.6
[M+CH3COO]- 550.34575 255.5
[M+Na-2H]- 512.30657 233.3
[M]+ 491.33135 244.5
[M]- 491.33245 244.5
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.