CID 460199

161510-37-8

Structural Information

Molecular Formula
C42H51N5O6
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC4=CC=CC=C4
InChI
InChI=1S/C42H51N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-24,28-29,34-38,44,48H,25-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36-,37+,38+/m0/s1
InChIKey
GMQZRGYLNOBSEZ-LOFFRUMASA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-anilino-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

721.3839 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.39118 267.1
[M+Na]+ 744.37312 255.2
[M-H]- 720.37662 273.5
[M+NH4]+ 739.41772 259.0
[M+K]+ 760.34706 257.2
[M+H-H2O]+ 704.38116 254.1
[M+HCOO]- 766.38210 278.7
[M+CH3COO]- 780.39775 293.4
[M+Na-2H]- 742.35857 259.3
[M]+ 721.38335 263.8
[M]- 721.38445 263.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.