CID 460227

161389-23-7

Structural Information

Molecular Formula
C41H58N6O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NCC2=CC=CC=C2)NCC3=CC=CC=C3)O)NC(=O)CCCCCN
InChI
InChI=1S/C41H58N6O5/c1-28(2)35(39(50)44-27-32-21-13-7-14-22-32)47-41(52)37(43-26-31-19-11-6-12-20-31)38(49)33(25-30-17-9-5-10-18-30)45-40(51)36(29(3)4)46-34(48)23-15-8-16-24-42/h5-7,9-14,17-22,28-29,33,35-38,43,49H,8,15-16,23-27,42H2,1-4H3,(H,44,50)(H,45,51)(H,46,48)(H,47,52)/t33-,35-,36-,37+,38+/m0/s1
InChIKey
NNIGRBMKHHHZSZ-ALKAVZJCSA-N
Compound name
6-amino-N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-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]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.4469 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.45418 273.7
[M+Na]+ 737.43612 261.2
[M-H]- 713.43962 276.6
[M+NH4]+ 732.48072 266.3
[M+K]+ 753.41006 262.5
[M+H-H2O]+ 697.44416 261.2
[M+HCOO]- 759.44510 285.0
[M+CH3COO]- 773.46075 297.9
[M+Na-2H]- 735.42157 305.2
[M]+ 714.44635 269.8
[M]- 714.44745 269.8
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.