CID 500608

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s,2s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[pentyl-[[(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
CCCCCN(C(=O)N[C@@H](C)C1=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)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/C48H70N8O13/c1-8-10-17-24-55(48(67)49-31(6)34-20-15-12-16-21-34)53-44(63)38-25-35(69-28-33-18-13-11-14-19-33)27-54(38)47(66)41(29(3)4)52-45(64)42(30(5)9-2)56(68)46(65)36(22-23-39(58)59)51-43(62)37(26-40(60)61)50-32(7)57/h11-16,18-21,29-31,35-38,41-42,68H,8-10,17,22-28H2,1-7H3,(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
RARPUNCLOACINI-UOCYIBCNSA-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)-2-[[pentyl-[[(1S)-1-phenylethyl]carbamoyl]amino]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

966.5062 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.51348 307.8
[M+Na]+ 989.49542 304.4
[M-H]- 965.49892 315.7
[M+NH4]+ 984.54002 310.3
[M+K]+ 1005.4694 299.7
[M+H-H2O]+ 949.50346 282.3
[M+HCOO]- 1011.5044 309.7
[M+CH3COO]- 1025.5201 311.5
[M+Na-2H]- 987.48087 343.6
[M]+ 966.50565 349.0
[M]- 966.50675 349.0
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.