CID 500607

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

Structural Information

Molecular Formula
C48H70N8O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NN(CCC(C)C)C(=O)N[C@@H](C)C2=CC=CC=C2)OCC3=CC=CC=C3)N(C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)O
InChI
InChI=1S/C48H70N8O13/c1-9-30(6)42(56(68)46(65)36(20-21-39(58)59)51-43(62)37(25-40(60)61)50-32(8)57)45(64)52-41(29(4)5)47(66)54-26-35(69-27-33-16-12-10-13-17-33)24-38(54)44(63)53-55(23-22-28(2)3)48(67)49-31(7)34-18-14-11-15-19-34/h10-19,28-31,35-38,41-42,68H,9,20-27H2,1-8H3,(H,49,67)(H,50,57)(H,51,62)(H,52,64)(H,53,63)(H,58,59)(H,60,61)/t30-,31-,35+,36+,37-,38-,41-,42-/m0/s1
InChIKey
BRZCEXFUVGYXCH-UOCYIBCNSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[hydroxy-[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[3-methylbutyl-[[(1S)-1-phenylethyl]carbamoyl]amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-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

966.5062 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.51348 308.7
[M+Na]+ 989.49542 305.0
[M-H]- 965.49892 317.2
[M+NH4]+ 984.54002 311.3
[M+K]+ 1005.4694 300.2
[M+H-H2O]+ 949.50346 283.1
[M+HCOO]- 1011.5044 310.7
[M+CH3COO]- 1025.5201 312.4
[M+Na-2H]- 987.48087 345.0
[M]+ 966.50565 351.2
[M]- 966.50675 351.2
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.