CID 461981

Bdbm216

Structural Information

Molecular Formula
C41H51N7O7
SMILES
CC(C)CN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C41H51N7O7/c1-26(2)23-48(47-40(53)37(27(3)4)46-41(54)55-25-29-15-9-6-10-16-29)24-35(49)33(21-28-13-7-5-8-14-28)44-39(52)34(22-36(42)50)45-38(51)32-20-19-30-17-11-12-18-31(30)43-32/h5-20,26-27,33-35,37,49H,21-25H2,1-4H3,(H2,42,50)(H,44,52)(H,45,51)(H,46,54)(H,47,53)/t33-,34-,35-,37-/m0/s1
InChIKey
FKWYXAHMWIBZLY-SZHYKVQFSA-N
Compound name
benzyl N-[(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-(2-methylpropyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

753.385 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.39228 268.9
[M+Na]+ 776.37422 272.1
[M-H]- 752.37772 272.9
[M+NH4]+ 771.41882 273.0
[M+K]+ 792.34816 263.8
[M+H-H2O]+ 736.38226 245.7
[M+HCOO]- 798.38320 273.6
[M+CH3COO]- 812.39885 305.2
[M+Na-2H]- 774.35967 302.2
[M]+ 753.38445 317.0
[M]- 753.38555 317.0
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.