CID 464460

Aq174

Structural Information

Molecular Formula
C34H44N5O6
SMILES
CC(C)(C)OC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)O)C(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C34H43N5O6/c1-34(2,3)45-33(44)38(32(43)27(35)21-30(36)41)28(20-24-14-8-5-9-15-24)29(40)23-39(4,22-25-16-10-6-11-17-25)37-31(42)26-18-12-7-13-19-26/h5-19,27-29,40H,20-23,35H2,1-4H3,(H2-,36,37,41,42)/p+1/t27-,28-,29-,39?/m0/s1
InChIKey
YWNAPNUPPXGFSU-DUZFUFBRSA-O
Compound name
benzamido-benzyl-[(2S,3S)-3-[[(2S)-2,4-diamino-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-phenylbutyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.32916 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.33644 242.3
[M+Na]+ 641.31838 235.2
[M-H]- 617.32188 249.3
[M+NH4]+ 636.36298 240.4
[M+K]+ 657.29232 231.6
[M+H-H2O]+ 601.32642 233.7
[M+HCOO]- 663.32736 256.6
[M+CH3COO]- 677.34301 268.4
[M+Na-2H]- 639.30383 242.2
[M]+ 618.32861 239.3
[M]- 618.32971 239.3
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.