CID 456036

Kni-091

Structural Information

Molecular Formula
C40H56N6O8
SMILES
CCC(C)C(C(=O)NCC1CCCCC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C40H56N6O8/c1-3-26(2)34(38(51)42-24-28-16-9-5-10-17-28)45-37(50)32-20-13-21-46(32)39(52)35(48)30(22-27-14-7-4-8-15-27)43-36(49)31(23-33(41)47)44-40(53)54-25-29-18-11-6-12-19-29/h4,6-8,11-12,14-15,18-19,26,28,30-32,34-35,48H,3,5,9-10,13,16-17,20-25H2,1-2H3,(H2,41,47)(H,42,51)(H,43,49)(H,44,53)(H,45,50)/t26?,30-,31-,32-,34?,35-/m0/s1
InChIKey
MKLKXKIUEYAFAU-ADNGDHDISA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-[[1-(cyclohexylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

748.41595 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.42323 267.4
[M+Na]+ 771.40517 268.5
[M-H]- 747.40867 270.0
[M+NH4]+ 766.44977 270.1
[M+K]+ 787.37911 265.3
[M+H-H2O]+ 731.41321 243.1
[M+HCOO]- 793.41415 270.7
[M+CH3COO]- 807.42980 296.9
[M+Na-2H]- 769.39062 295.8
[M]+ 748.41540 303.9
[M]- 748.41650 303.9
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.