CID 506712

2-[[(1s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[(1s)-1-formylpropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoylamino]benzoic acid

Structural Information

Molecular Formula
C34H45N5O8
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)NC2=CC=CC=C2C(=O)O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H45N5O8/c1-6-23(18-40)35-30(41)27-16-24(47-19-22-12-8-7-9-13-22)17-39(27)32(43)29(21(4)5)37-31(42)28(20(2)3)38-34(46)36-26-15-11-10-14-25(26)33(44)45/h7-15,18,20-21,23-24,27-29H,6,16-17,19H2,1-5H3,(H,35,41)(H,37,42)(H,44,45)(H2,36,38,46)/t23-,24+,27-,28-,29-/m0/s1
InChIKey
CEZHPXDWSXSIEY-BHBAPUPVSA-N
Compound name
2-[[(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]carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.32684 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.33412 252.0
[M+Na]+ 674.31606 244.5
[M-H]- 650.31956 256.8
[M+NH4]+ 669.36066 249.0
[M+K]+ 690.29000 247.0
[M+H-H2O]+ 634.32410 241.8
[M+HCOO]- 696.32504 263.0
[M+CH3COO]- 710.34069 280.6
[M+Na-2H]- 672.30151 276.8
[M]+ 651.32629 251.3
[M]- 651.32739 251.3
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.