CID 453499

Kni-81

Structural Information

Molecular Formula
C39H55N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C39H55N7O8/c1-5-24(4)33(38(53)44-32(23(2)3)35(41)50)45-37(52)29-17-12-20-46(29)39(54)34(49)27(21-26-15-10-7-11-16-26)43-36(51)28(22-30(40)47)42-31(48)19-18-25-13-8-6-9-14-25/h6-11,13-16,23-24,27-29,32-34,49H,5,12,17-22H2,1-4H3,(H2,40,47)(H2,41,50)(H,42,48)(H,43,51)(H,44,53)(H,45,52)/t24-,27-,28-,29-,32-,33-,34-/m0/s1
InChIKey
RMZLKAOFLCVUIM-ADMZMHOWSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

749.4112 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.41848 270.2
[M+Na]+ 772.40042 270.6
[M-H]- 748.40392 275.2
[M+NH4]+ 767.44502 273.6
[M+K]+ 788.37436 267.2
[M+H-H2O]+ 732.40846 246.3
[M+HCOO]- 794.40940 274.0
[M+CH3COO]- 808.42505 303.3
[M+Na-2H]- 770.38587 302.3
[M]+ 749.41065 313.7
[M]- 749.41175 313.7
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.