CID 500617

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

Structural Information

Molecular Formula
C48H66N8O14
SMILES
CCCN(C(=O)C(=O)N[C@H]1CCC2=CC=CC=C12)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/C48H66N8O14/c1-7-22-55(48(68)45(65)50-34-19-18-31-16-12-13-17-33(31)34)53-43(63)37-23-32(70-26-30-14-10-9-11-15-30)25-54(37)47(67)40(27(3)4)52-44(64)41(28(5)8-2)56(69)46(66)35(20-21-38(58)59)51-42(62)36(24-39(60)61)49-29(6)57/h9-17,27-28,32,34-37,40-41,69H,7-8,18-26H2,1-6H3,(H,49,57)(H,50,65)(H,51,62)(H,52,64)(H,53,63)(H,58,59)(H,60,61)/t28-,32+,34-,35+,36-,37-,40-,41-/m0/s1
InChIKey
ZMWFVBSAOJSJPM-BMRXTTTRSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoacetyl]-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.46985 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.47713 305.7
[M+Na]+ 1001.4591 301.8
[M-H]- 977.46257 314.2
[M+NH4]+ 996.50367 308.3
[M+K]+ 1017.4330 301.8
[M+H-H2O]+ 961.46711 280.6
[M+HCOO]- 1023.4681 307.7
[M+CH3COO]- 1037.4837 309.4
[M+Na-2H]- 999.44452 338.1
[M]+ 978.46930 345.4
[M]- 978.47040 345.4
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.