CID 500580

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s,4r)-2-[n-(2-oxo-4-phenyl-1-propylbutyl)carbamoyl]-4-(phenylmethoxy)pyrrolidinyl}-1-(methylethyl)-2-oxoethyl)carbamoyl]-2-methylbutyl}carbamoyl)-4-[(2s)-2-(acetylamino)-3-carboxypropanoylamino]butanoic acid

Structural Information

Molecular Formula
C47H66N6O12
SMILES
CCCC(C(=O)CCC1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C47H66N6O12/c1-7-15-34(38(55)22-20-31-16-11-9-12-17-31)49-45(62)37-24-33(65-27-32-18-13-10-14-19-32)26-53(37)47(64)41(28(3)4)51-46(63)42(29(5)8-2)52-43(60)35(21-23-39(56)57)50-44(61)36(25-40(58)59)48-30(6)54/h9-14,16-19,28-29,33-37,41-42H,7-8,15,20-27H2,1-6H3,(H,48,54)(H,49,62)(H,50,61)(H,51,63)(H,52,60)(H,56,57)(H,58,59)/t29-,33+,34?,35+,36-,37-,41-,42-/m0/s1
InChIKey
WWXYIJYKINNBDG-XPUCNANDSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.4739 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.48118 292.5
[M+Na]+ 929.46312 291.2
[M-H]- 905.46662 299.6
[M+NH4]+ 924.50772 295.4
[M+K]+ 945.43706 284.9
[M+H-H2O]+ 889.47116 268.0
[M+HCOO]- 951.47210 295.4
[M+CH3COO]- 965.48775 325.3
[M+Na-2H]- 927.44857 324.6
[M]+ 906.47335 332.9
[M]- 906.47445 332.9
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.