CID 506639

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C32H41ClN6O8
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=CC4=C(C=C3Cl)OCO4
InChI
InChI=1S/C32H41ClN6O8/c1-6-20(14-40)36-30(42)24-10-21(45-15-19-9-25-26(11-22(19)33)47-16-46-25)13-39(24)32(44)28(18(4)5)38-31(43)27(17(2)3)37-29(41)23-12-34-7-8-35-23/h7-9,11-12,14,17-18,20-21,24,27-28H,6,10,13,15-16H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)/t20-,21+,24-,27-,28-/m0/s1
InChIKey
QBVXNVMMERRBTP-MTPDOKCHSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[(6-chloro-1,3-benzodioxol-5-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

672.26746 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.27474 255.4
[M+Na]+ 695.25668 251.6
[M-H]- 671.26018 262.8
[M+NH4]+ 690.30128 251.4
[M+K]+ 711.23062 254.0
[M+H-H2O]+ 655.26472 246.9
[M+HCOO]- 717.26566 258.7
[M+CH3COO]- 731.28131 280.4
[M+Na-2H]- 693.24213 254.1
[M]+ 672.26691 261.5
[M]- 672.26801 261.5
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.