CID 500619

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s,2s)-1-[[(1s)-1-[(2s,4r)-2-[[1,3-benzodioxol-5-ylmethylcarbamoyl(propyl)amino]carbamoyl]-4-benzyloxy-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]-hydroxy-amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C46H64N8O15
SMILES
CCCN(C(=O)NCC1=CC2=C(C=C1)OCO2)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/C46H64N8O15/c1-7-18-53(46(65)47-22-30-14-16-35-36(19-30)69-25-68-35)51-42(61)34-20-31(67-24-29-12-10-9-11-13-29)23-52(34)45(64)39(26(3)4)50-43(62)40(27(5)8-2)54(66)44(63)32(15-17-37(56)57)49-41(60)33(21-38(58)59)48-28(6)55/h9-14,16,19,26-27,31-34,39-40,66H,7-8,15,17-18,20-25H2,1-6H3,(H,47,65)(H,48,55)(H,49,60)(H,50,62)(H,51,61)(H,56,57)(H,58,59)/t27-,31+,32+,33-,34-,39-,40-/m0/s1
InChIKey
FZZBZBUDQJSTBY-JIWJADGLSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[1,3-benzodioxol-5-ylmethylcarbamoyl(propyl)amino]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

968.4491 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.45638 314.7
[M+Na]+ 991.43832 309.2
[M-H]- 967.44182 322.5
[M+NH4]+ 986.48292 316.9
[M+K]+ 1007.4123 312.5
[M+H-H2O]+ 951.44636 293.7
[M+HCOO]- 1013.4473 316.2
[M+CH3COO]- 1027.4630 317.7
[M+Na-2H]- 989.42377 347.1
[M]+ 968.44855 352.4
[M]- 968.44965 352.4
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.