CID 5494833

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

Structural Information

Molecular Formula
C50H68N8O13
SMILES
CCCN(C(=O)N[C@@H](C)C1=CC=CC2=CC=CC=C21)NC(=O)[C@@H]3C[C@H](CN3C(=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)OCC4=CC=CC=C4
InChI
InChI=1S/C50H68N8O13/c1-8-24-57(50(69)51-31(6)36-21-15-19-34-18-13-14-20-37(34)36)55-46(65)40-25-35(71-28-33-16-11-10-12-17-33)27-56(40)49(68)43(29(3)4)54-47(66)44(30(5)9-2)58(70)48(67)38(22-23-41(60)61)53-45(64)39(26-42(62)63)52-32(7)59/h10-21,29-31,35,38-40,43-44,70H,8-9,22-28H2,1-7H3,(H,51,69)(H,52,59)(H,53,64)(H,54,66)(H,55,65)(H,60,61)(H,62,63)/t30-,31-,35+,38+,39-,40-,43-,44-/m0/s1
InChIKey
KWICWCLWFWUJNK-CSXAFLRESA-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-[[[(1S)-1-naphthalen-1-ylethyl]carbamoyl-propylamino]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

988.4906 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.49788 310.4
[M+Na]+ 1011.4798 307.6
[M-H]- 987.48332 318.6
[M+NH4]+ 1006.5244 313.3
[M+K]+ 1027.4538 303.0
[M+H-H2O]+ 971.48786 285.0
[M+HCOO]- 1033.4888 312.7
[M+CH3COO]- 1047.5045 314.3
[M+Na-2H]- 1009.4653 346.0
[M]+ 988.49005 354.1
[M]- 988.49115 354.1
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.