CID 506654

[(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] benzoate

Structural Information

Molecular Formula
C31H40N6O7
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)C3=CC=CC=C3
InChI
InChI=1S/C31H40N6O7/c1-6-21(17-38)34-28(40)24-14-22(44-31(43)20-10-8-7-9-11-20)16-37(24)30(42)26(19(4)5)36-29(41)25(18(2)3)35-27(39)23-15-32-12-13-33-23/h7-13,15,17-19,21-22,24-26H,6,14,16H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/t21-,22+,24-,25-,26-/m0/s1
InChIKey
GEYZPUAHKFWBKY-KIRBFPCPSA-N
Compound name
[(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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.29584 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.30312 238.3
[M+Na]+ 631.28506 233.0
[M-H]- 607.28856 242.8
[M+NH4]+ 626.32966 235.4
[M+K]+ 647.25900 234.4
[M+H-H2O]+ 591.29310 227.4
[M+HCOO]- 653.29404 248.4
[M+CH3COO]- 667.30969 270.0
[M+Na-2H]- 629.27051 228.9
[M]+ 608.29529 238.5
[M]- 608.29639 238.5
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.