CID 460198

161510-36-7

Structural Information

Molecular Formula
C43H52N4O6S
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)SCC4=CC=CC=C4
InChI
InChI=1S/C43H52N4O6S/c1-29(2)36(40(49)44-26-32-19-11-6-12-20-32)46-42(51)39(54-28-34-23-15-8-16-24-34)38(48)35(25-31-17-9-5-10-18-31)45-41(50)37(30(3)4)47-43(52)53-27-33-21-13-7-14-22-33/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38+,39+/m0/s1
InChIKey
SRXISYVCUCCNLL-NREVGYPESA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-benzylsulfanyl-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

752.3608 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.36808 273.6
[M+Na]+ 775.35002 261.7
[M-H]- 751.35352 279.0
[M+NH4]+ 770.39462 264.9
[M+K]+ 791.32396 261.6
[M+H-H2O]+ 735.35806 261.2
[M+HCOO]- 797.35900 278.9
[M+CH3COO]- 811.37465 293.3
[M+Na-2H]- 773.33547 265.5
[M]+ 752.36025 273.3
[M]- 752.36135 273.3
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.