CID 473587

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

Structural Information

Molecular Formula
C34H52N6O6
SMILES
CC1=NC=CN1CCCCC2=CC=C(C=C2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC3CCCCC3)C(=O)O
InChI
InChI=1S/C34H52N6O6/c1-24-36-18-20-40(24)19-8-6-9-25-13-15-27(16-14-25)22-31(42)37-30(23-41)33(44)38-28(12-5-7-17-35)32(43)39-29(34(45)46)21-26-10-3-2-4-11-26/h13-16,18,20,26,28-30,41H,2-12,17,19,21-23,35H2,1H3,(H,37,42)(H,38,44)(H,39,43)(H,45,46)/t28-,29+,30-/m0/s1
InChIKey
KWWYUOVNQRPEFZ-JBOQNHBVSA-N
Compound name
(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

640.39484 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.40212 249.7
[M+Na]+ 663.38406 240.6
[M-H]- 639.38756 250.6
[M+NH4]+ 658.42866 245.0
[M+K]+ 679.35800 239.1
[M+H-H2O]+ 623.39210 238.0
[M+HCOO]- 685.39304 258.3
[M+CH3COO]- 699.40869 275.2
[M+Na-2H]- 661.36951 239.5
[M]+ 640.39429 245.4
[M]- 640.39539 245.4
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

patents stripe