CID 464448

Aq168

Structural Information

Molecular Formula
C27H40N3O4
SMILES
CC(C)C[C@@H]([C@H](C[N+](C)(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C27H39N3O4/c1-20(2)17-23(28-26(33)34-27(3,4)5)24(31)19-30(6,18-21-13-9-7-10-14-21)29-25(32)22-15-11-8-12-16-22/h7-16,20,23-24,31H,17-19H2,1-6H3,(H-,28,29,32,33)/p+1/t23-,24-,30?/m0/s1
InChIKey
QJMSSRZWHQXSDM-WHQCUXSLSA-O
Compound name
benzamido-benzyl-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.30188 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.30916 215.0
[M+Na]+ 493.29110 212.6
[M-H]- 469.29460 219.7
[M+NH4]+ 488.33570 221.1
[M+K]+ 509.26504 205.9
[M+H-H2O]+ 453.29914 208.5
[M+HCOO]- 515.30008 230.6
[M+CH3COO]- 529.31573 236.8
[M+Na-2H]- 491.27655 217.2
[M]+ 470.30133 214.4
[M]- 470.30243 214.4
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.