CID 473548

(2r)-2-[[(2s)-6-amino-2-[[(2s)-3-hydroxy-2-[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoylamino]propanoyl]amino]hexanoyl]amino]-3-cyclohexyl-propanoic acid

Structural Information

Molecular Formula
C35H54N6O6
SMILES
CC1=NC=CN1CCCCC2=CC=C(C=C2)C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC3CCCCC3)C(=O)O
InChI
InChI=1S/C35H54N6O6/c1-24(28-16-14-26(15-17-28)10-7-9-20-41-21-19-37-25(41)2)32(43)40-31(23-42)34(45)38-29(13-6-8-18-36)33(44)39-30(35(46)47)22-27-11-4-3-5-12-27/h14-17,19,21,24,27,29-31,42H,3-13,18,20,22-23,36H2,1-2H3,(H,38,45)(H,39,44)(H,40,43)(H,46,47)/t24?,29-,30+,31-/m0/s1
InChIKey
DHKCVIJISBXPOV-ILWYBPROSA-N
Compound name
(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]propanoylamino]propanoyl]amino]hexanoyl]amino]-3-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.41046 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.41774 253.9
[M+Na]+ 677.39968 244.1
[M-H]- 653.40318 254.6
[M+NH4]+ 672.44428 248.6
[M+K]+ 693.37362 243.3
[M+H-H2O]+ 637.40772 242.4
[M+HCOO]- 699.40866 261.2
[M+CH3COO]- 713.42431 278.8
[M+Na-2H]- 675.38513 242.2
[M]+ 654.40991 249.4
[M]- 654.41101 249.4
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.