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]+ 603.338816 244.7
[M+Na]+ 625.320758 238.1
[M-H]- 601.324264 245.0
[M+NH4]+ 620.365363 248.0
[M+K]+ 641.294698 239.9
[M+H-H2O]+ 585.328800 235.5
[M+HCOO]- 647.329741 228.0
[M+CH3COO]- 661.345391 269.3
[M+Na-2H]- 623.306206 231.1
[M]+ 602.33099142 227.3
[M]- 602.33208858 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.