CID 500614

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s,4r)-2-[n-(indolinyl-n-propylcarbonylamino)carbamoyl]-4-(phenylmethoxy)pyrrolidinyl}-1-(methylethyl)-2-oxoethyl)carbamoyl]-2-methylbutyl}-n-hydroxycarbamoyl)-4-[(2s)-2-(acetylamino)-3-carboxypropanoylamino]butanoic acid

Structural Information

Molecular Formula
C46H64N8O13
SMILES
CCCN(C(=O)N1CCC2=CC=CC=C21)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/C46H64N8O13/c1-7-21-53(46(65)51-22-20-31-16-12-13-17-35(31)51)50-42(61)36-23-32(67-26-30-14-10-9-11-15-30)25-52(36)45(64)39(27(3)4)49-43(62)40(28(5)8-2)54(66)44(63)33(18-19-37(56)57)48-41(60)34(24-38(58)59)47-29(6)55/h9-17,27-28,32-34,36,39-40,66H,7-8,18-26H2,1-6H3,(H,47,55)(H,48,60)(H,49,62)(H,50,61)(H,56,57)(H,58,59)/t28-,32+,33+,34-,36-,39-,40-/m0/s1
InChIKey
FMISWZMJHORTIH-IRBJYVHQSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[2,3-dihydroindole-1-carbonyl(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

936.4593 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.46658 295.2
[M+Na]+ 959.44852 292.4
[M-H]- 935.45202 301.6
[M+NH4]+ 954.49312 297.6
[M+K]+ 975.42246 290.4
[M+H-H2O]+ 919.45656 270.4
[M+HCOO]- 981.45750 297.3
[M+CH3COO]- 995.47315 299.3
[M+Na-2H]- 957.43397 323.3
[M]+ 936.45875 334.5
[M]- 936.45985 334.5
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.