CID 500592

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s,2s)-1-[[(1s)-1-[(2s,4r)-2-[[benzylcarbamoyl(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
C45H64N8O13
SMILES
CCCN(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)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/C45H64N8O13/c1-7-21-52(45(64)46-24-30-15-11-9-12-16-30)50-41(60)35-22-32(66-26-31-17-13-10-14-18-31)25-51(35)44(63)38(27(3)4)49-42(61)39(28(5)8-2)53(65)43(62)33(19-20-36(55)56)48-40(59)34(23-37(57)58)47-29(6)54/h9-18,27-28,32-35,38-39,65H,7-8,19-26H2,1-6H3,(H,46,64)(H,47,54)(H,48,59)(H,49,61)(H,50,60)(H,55,56)(H,57,58)/t28-,32+,33+,34-,35-,38-,39-/m0/s1
InChIKey
MHHVDVWVVXYJGW-YEFARLPMSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[benzylcarbamoyl(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

924.4593 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.46658 299.2
[M+Na]+ 947.44852 295.9
[M-H]- 923.45202 306.3
[M+NH4]+ 942.49312 301.5
[M+K]+ 963.42246 291.8
[M+H-H2O]+ 907.45656 274.1
[M+HCOO]- 969.45750 301.2
[M+CH3COO]- 983.47315 303.2
[M+Na-2H]- 945.43397 334.1
[M]+ 924.45875 339.1
[M]- 924.45985 339.1
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.