CID 506709

5-[[(1s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[(1s)-1-formylpropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C31H46N4O8
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCC(=O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H46N4O8/c1-6-22(17-36)32-29(40)24-15-23(43-18-21-11-8-7-9-12-21)16-35(24)31(42)28(20(4)5)34-30(41)27(19(2)3)33-25(37)13-10-14-26(38)39/h7-9,11-12,17,19-20,22-24,27-28H,6,10,13-16,18H2,1-5H3,(H,32,40)(H,33,37)(H,34,41)(H,38,39)/t22-,23+,24-,27-,28-/m0/s1
InChIKey
HPSOESBGDUSELH-DWFKVPPKSA-N
Compound name
5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.33154 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.33882 244.7
[M+Na]+ 625.32076 238.1
[M-H]- 601.32426 245.0
[M+NH4]+ 620.36536 248.0
[M+K]+ 641.29470 239.9
[M+H-H2O]+ 585.32880 235.5
[M+HCOO]- 647.32974 228.0
[M+CH3COO]- 661.34539 269.3
[M+Na-2H]- 623.30621 231.1
[M]+ 602.33099 227.3
[M]- 602.33209 227.3
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.