CID 3005893

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s,2s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[propyl-[[(1s)-1-(1h-tetrazol-5-yl)ethyl]carbamoyl]amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]-hydroxy-amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C41H62N12O13
SMILES
CCCN(C(=O)N[C@@H](C)C1=NNN=N1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)O)OCC3=CC=CC=C3
InChI
InChI=1S/C41H62N12O13/c1-8-17-52(41(64)42-24(6)35-46-49-50-47-35)48-37(60)30-18-27(66-21-26-13-11-10-12-14-26)20-51(30)40(63)33(22(3)4)45-38(61)34(23(5)9-2)53(65)39(62)28(15-16-31(55)56)44-36(59)29(19-32(57)58)43-25(7)54/h10-14,22-24,27-30,33-34,65H,8-9,15-21H2,1-7H3,(H,42,64)(H,43,54)(H,44,59)(H,45,61)(H,48,60)(H,55,56)(H,57,58)(H,46,47,49,50)/t23-,24-,27+,28+,29-,30-,33-,34-/m0/s1
InChIKey
PAJBKPHKKHFBBS-CCUZWLCDSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[hydroxy-[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[propyl-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]carbamoyl]amino]carbamoyl]pyrrolidin-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

930.45593 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.46321 292.9
[M+Na]+ 953.44515 287.2
[M-H]- 929.44865 294.1
[M+NH4]+ 948.48975 292.5
[M+K]+ 969.41909 283.7
[M+H-H2O]+ 913.45319 266.4
[M+HCOO]- 975.45413 292.1
[M+CH3COO]- 989.46978 294.1
[M+Na-2H]- 951.43060 314.8
[M]+ 930.45538 326.2
[M]- 930.45648 326.2
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.