CID 506681

Ethyl 3-[[(3r,5s)-5-[[(1s)-1-formylpropyl]carbamoyl]-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate

Structural Information

Molecular Formula
C34H45N7O9
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)C2=NC=CN=C2)OC(=O)NC3=CC=CC(=C3)C(=O)OCC
InChI
InChI=1S/C34H45N7O9/c1-7-22(18-42)37-30(44)26-15-24(50-34(48)38-23-11-9-10-21(14-23)33(47)49-8-2)17-41(26)32(46)28(20(5)6)40-31(45)27(19(3)4)39-29(43)25-16-35-12-13-36-25/h9-14,16,18-20,22,24,26-28H,7-8,15,17H2,1-6H3,(H,37,44)(H,38,48)(H,39,43)(H,40,45)/t22-,24+,26-,27-,28-/m0/s1
InChIKey
BLNCQPNWYAVJQD-FTISQDLESA-N
Compound name
ethyl 3-[[(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.3279 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.33518 253.2
[M+Na]+ 718.31712 254.5
[M-H]- 694.32062 253.6
[M+NH4]+ 713.36172 255.0
[M+K]+ 734.29106 245.5
[M+H-H2O]+ 678.32516 230.5
[M+HCOO]- 740.32610 256.0
[M+CH3COO]- 754.34175 288.2
[M+Na-2H]- 716.30257 274.4
[M]+ 695.32735 286.6
[M]- 695.32845 286.6
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.