CID 506645

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-(4h-1,3-benzodioxin-7-ylmethoxy)-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C33H44N6O8
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(COCO4)C=C3
InChI
InChI=1S/C33H44N6O8/c1-6-23(15-40)36-31(42)26-12-24(46-16-21-7-8-22-17-45-18-47-27(22)11-21)14-39(26)33(44)29(20(4)5)38-32(43)28(19(2)3)37-30(41)25-13-34-9-10-35-25/h7-11,13,15,19-20,23-24,26,28-29H,6,12,14,16-18H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)/t23-,24+,26-,28-,29-/m0/s1
InChIKey
MCABNWZZFOMYJT-CNOAYUONSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-(4H-1,3-benzodioxin-7-ylmethoxy)-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

652.3221 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.32938 251.9
[M+Na]+ 675.31132 245.6
[M-H]- 651.31482 257.4
[M+NH4]+ 670.35592 245.2
[M+K]+ 691.28526 248.8
[M+H-H2O]+ 635.31936 240.8
[M+HCOO]- 697.32030 256.7
[M+CH3COO]- 711.33595 280.0
[M+Na-2H]- 673.29677 270.2
[M]+ 652.32155 252.9
[M]- 652.32265 252.9
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.