CID 482206

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

Structural Information

Molecular Formula
C47H65N7O13
SMILES
CCC[C@@H](C(=O)C(=O)NCC1=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/C47H65N7O13/c1-7-15-33(41(60)46(65)48-24-30-16-11-9-12-17-30)50-44(63)36-22-32(67-26-31-18-13-10-14-19-31)25-54(36)47(66)39(27(3)4)52-45(64)40(28(5)8-2)53-42(61)34(20-21-37(56)57)51-43(62)35(23-38(58)59)49-29(6)55/h9-14,16-19,27-28,32-36,39-40H,7-8,15,20-26H2,1-6H3,(H,48,65)(H,49,55)(H,50,63)(H,51,62)(H,52,64)(H,53,61)(H,56,57)(H,58,59)/t28-,32+,33-,34+,35-,36-,39-,40-/m0/s1
InChIKey
BMLIDECVLOZXRY-BTLDGSCLSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

935.46405 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.47133 298.1
[M+Na]+ 958.45327 295.2
[M-H]- 934.45677 305.5
[M+NH4]+ 953.49787 300.6
[M+K]+ 974.42721 290.2
[M+H-H2O]+ 918.46131 272.9
[M+HCOO]- 980.46225 300.3
[M+CH3COO]- 994.47790 302.4
[M+Na-2H]- 956.43872 331.9
[M]+ 935.46350 337.9
[M]- 935.46460 337.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.