CID 500598

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s,4r)-2-[n-(amino-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
C38H58N8O13
SMILES
CCCN(C(=O)N)NC(=O)[C@@H]1C[C@H](CN1C(=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)OCC2=CC=CC=C2
InChI
InChI=1S/C38H58N8O13/c1-7-16-45(38(39)57)43-34(53)28-17-25(59-20-24-12-10-9-11-13-24)19-44(28)37(56)31(21(3)4)42-35(54)32(22(5)8-2)46(58)36(55)26(14-15-29(48)49)41-33(52)27(18-30(50)51)40-23(6)47/h9-13,21-22,25-28,31-32,58H,7-8,14-20H2,1-6H3,(H2,39,57)(H,40,47)(H,41,52)(H,42,54)(H,43,53)(H,48,49)(H,50,51)/t22-,25+,26+,27-,28-,31-,32-/m0/s1
InChIKey
QNXPDNHQGISXBI-POUHFFQPSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[carbamoyl(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

834.41235 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.41963 281.9
[M+Na]+ 857.40157 277.2
[M-H]- 833.40507 287.8
[M+NH4]+ 852.44617 283.6
[M+K]+ 873.37551 274.7
[M+H-H2O]+ 817.40961 258.5
[M+HCOO]- 879.41055 283.7
[M+CH3COO]- 893.42620 286.0
[M+Na-2H]- 855.38702 316.5
[M]+ 834.41180 318.1
[M]- 834.41290 318.1
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.