CID 500600

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s,4r)-2-[n-(amino-n-butylcarbonylamino)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
C39H60N8O13
SMILES
CCCCN(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/C39H60N8O13/c1-7-9-17-46(39(40)58)44-35(54)29-18-26(60-21-25-13-11-10-12-14-25)20-45(29)38(57)32(22(3)4)43-36(55)33(23(5)8-2)47(59)37(56)27(15-16-30(49)50)42-34(53)28(19-31(51)52)41-24(6)48/h10-14,22-23,26-29,32-33,59H,7-9,15-21H2,1-6H3,(H2,40,58)(H,41,48)(H,42,53)(H,43,55)(H,44,54)(H,49,50)(H,51,52)/t23-,26+,27+,28-,29-,32-,33-/m0/s1
InChIKey
RXBZOQQMCFRFAN-HMPFFZOISA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)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

848.428 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.43528 284.5
[M+Na]+ 871.41722 279.9
[M-H]- 847.42072 290.5
[M+NH4]+ 866.46182 286.2
[M+K]+ 887.39116 277.2
[M+H-H2O]+ 831.42526 261.1
[M+HCOO]- 893.42620 286.3
[M+CH3COO]- 907.44185 288.6
[M+Na-2H]- 869.40267 319.3
[M]+ 848.42745 320.7
[M]- 848.42855 320.7
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.