CID 500578

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

Structural Information

Molecular Formula
C39H58N6O12
SMILES
CCCC(C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC2=CC=CC=C2
InChI
InChI=1S/C39H58N6O12/c1-7-12-26(20-46)41-37(54)30-17-27(57-21-25-13-10-9-11-14-25)19-45(30)39(56)33(22(3)4)43-38(55)34(23(5)8-2)44-35(52)28(15-16-31(48)49)42-36(53)29(18-32(50)51)40-24(6)47/h9-11,13-14,20,22-23,26-30,33-34H,7-8,12,15-19,21H2,1-6H3,(H,40,47)(H,41,54)(H,42,53)(H,43,55)(H,44,52)(H,48,49)(H,50,51)/t23-,26?,27+,28+,29-,30-,33-,34-/m0/s1
InChIKey
MIKSGEMXEUDUGC-WQXMZFTISA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-(1-oxopentan-2-ylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.41125 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.41853 272.2
[M+Na]+ 825.40047 269.7
[M-H]- 801.40397 277.3
[M+NH4]+ 820.44507 274.3
[M+K]+ 841.37441 264.9
[M+H-H2O]+ 785.40851 249.6
[M+HCOO]- 847.40945 274.8
[M+CH3COO]- 861.42510 308.3
[M+Na-2H]- 823.38592 303.2
[M]+ 802.41070 306.9
[M]- 802.41180 306.9
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.