CID 500597

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

Structural Information

Molecular Formula
C39H59N7O13
SMILES
CCCN(C(=O)C)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/C39H59N7O13/c1-8-17-45(25(7)48)43-36(54)30-18-27(59-21-26-13-11-10-12-14-26)20-44(30)39(57)33(22(3)4)42-37(55)34(23(5)9-2)46(58)38(56)28(15-16-31(49)50)41-35(53)29(19-32(51)52)40-24(6)47/h10-14,22-23,27-30,33-34,58H,8-9,15-21H2,1-7H3,(H,40,47)(H,41,53)(H,42,55)(H,43,54)(H,49,50)(H,51,52)/t23-,27+,28+,29-,30-,33-,34-/m0/s1
InChIKey
GAHNHQNBLVRHIE-RTADNNTHSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[acetyl(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

833.4171 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.42438 279.9
[M+Na]+ 856.40632 276.1
[M-H]- 832.40982 286.2
[M+NH4]+ 851.45092 281.9
[M+K]+ 872.38026 271.7
[M+H-H2O]+ 816.41436 256.8
[M+HCOO]- 878.41530 282.1
[M+CH3COO]- 892.43095 316.6
[M+Na-2H]- 854.39177 313.3
[M]+ 833.41655 316.7
[M]- 833.41765 316.7
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.