CID 71457822

Chembl2207234

Structural Information

Molecular Formula
C39H60N8O7
SMILES
CC[C@H](C)[C@H](C(=O)NC1CCCCCC1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C39H60N8O7/c1-5-25(4)34(39(54)43-27-15-11-6-7-12-16-27)47-36(51)30(17-18-33(48)49)44-38(53)32(21-28-22-41-23-42-28)46-37(52)31(19-24(2)3)45-35(50)29(40)20-26-13-9-8-10-14-26/h8-10,13-14,22-25,27,29-32,34H,5-7,11-12,15-21,40H2,1-4H3,(H,41,42)(H,43,54)(H,44,53)(H,45,50)(H,46,52)(H,47,51)(H,48,49)/t25-,29+,30+,31-,32-,34+/m0/s1
InChIKey
MXFNWBOYWYHGDL-FVDXQBIXSA-N
Compound name
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-1-(cycloheptylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.4585 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.46578 261.9
[M+Na]+ 775.44772 255.7
[M-H]- 751.45122 260.2
[M+NH4]+ 770.49232 260.5
[M+K]+ 791.42166 245.0
[M+H-H2O]+ 735.45576 234.0
[M+HCOO]- 797.45670 261.2
[M+CH3COO]- 811.47235 295.5
[M+Na-2H]- 773.43317 286.1
[M]+ 752.45795 295.1
[M]- 752.45905 295.1
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.