CID 473906

Cbz-ala-ala-cva-ile-amp

Structural Information

Molecular Formula
C41H62N6O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC3=CC=CC=C3)O)C(C)C
InChI
InChI=1S/C41H62N6O7/c1-7-27(4)36(40(52)43-24-32-20-14-15-21-42-32)47-39(51)33(26(2)3)23-35(48)34(22-30-16-10-8-11-17-30)46-38(50)28(5)44-37(49)29(6)45-41(53)54-25-31-18-12-9-13-19-31/h9,12-15,18-21,26-30,33-36,48H,7-8,10-11,16-17,22-25H2,1-6H3,(H,43,52)(H,44,49)(H,45,53)(H,46,50)(H,47,51)/t27-,28-,29-,33-,34-,35-,36-/m0/s1
InChIKey
CVNMALJTVKSDTJ-BUDBDYJHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.468 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.47528 271.6
[M+Na]+ 773.45722 272.7
[M-H]- 749.46072 274.8
[M+NH4]+ 768.50182 274.5
[M+K]+ 789.43116 264.1
[M+H-H2O]+ 733.46526 247.8
[M+HCOO]- 795.46620 275.1
[M+CH3COO]- 809.48185 300.9
[M+Na-2H]- 771.44267 304.7
[M]+ 750.46745 313.5
[M]- 750.46855 313.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.