CID 506634

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[(6-fluoro-4h-1,3-benzodioxin-8-yl)methoxy]-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C33H43FN6O8
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)OCC3=CC(=CC4=C3OCOC4)F
InChI
InChI=1S/C33H43FN6O8/c1-6-23(14-41)37-31(43)26-11-24(47-16-21-10-22(34)9-20-15-46-17-48-29(20)21)13-40(26)33(45)28(19(4)5)39-32(44)27(18(2)3)38-30(42)25-12-35-7-8-36-25/h7-10,12,14,18-19,23-24,26-28H,6,11,13,15-17H2,1-5H3,(H,37,43)(H,38,42)(H,39,44)/t23-,24+,26-,27-,28-/m0/s1
InChIKey
POOAPJNMDUQUTF-JOMDOPAKSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.3126 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.31988 256.2
[M+Na]+ 693.30182 250.9
[M-H]- 669.30532 260.7
[M+NH4]+ 688.34642 249.0
[M+K]+ 709.27576 253.7
[M+H-H2O]+ 653.30986 244.5
[M+HCOO]- 715.31080 259.9
[M+CH3COO]- 729.32645 283.9
[M+Na-2H]- 691.28727 275.2
[M]+ 670.31205 256.7
[M]- 670.31315 256.7
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.