CID 506699

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-n-[(1r)-1-(hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl)propyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C40H57BN6O7
SMILES
B1(OC2CC3CC(C3(C)C)C2(O1)C)[C@H](CC)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C5=NC=CN=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C40H57BN6O7/c1-9-32(41-53-31-18-26-17-30(39(26,6)7)40(31,8)54-41)44-36(49)29-19-27(52-22-25-13-11-10-12-14-25)21-47(29)38(51)34(24(4)5)46-37(50)33(23(2)3)45-35(48)28-20-42-15-16-43-28/h10-16,20,23-24,26-27,29-34H,9,17-19,21-22H2,1-8H3,(H,44,49)(H,45,48)(H,46,50)/t26?,27-,29+,30?,31?,32+,33+,34+,40?/m1/s1
InChIKey
KYWDDEUHLBDRKB-VNLQLIOTSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[(1R)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.4382 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.44548 253.0
[M+Na]+ 767.42742 254.4
[M-H]- 743.43092 252.5
[M+NH4]+ 762.47202 255.1
[M+K]+ 783.40136 251.7
[M+H-H2O]+ 727.43546 237.7
[M+HCOO]- 789.43640 256.2
[M+CH3COO]- 803.45205 298.5
[M+Na-2H]- 765.41287 269.9
[M]+ 744.43765 282.4
[M]- 744.43875 282.4
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.