CID 506649

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[(5-chlorobenzo[b]thien-3-yl)methoxy]-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C33H41ClN6O6S
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=CSC4=C3C=C(C=C4)Cl
InChI
InChI=1S/C33H41ClN6O6S/c1-6-22(15-41)37-31(43)26-12-23(46-16-20-17-47-27-8-7-21(34)11-24(20)27)14-40(26)33(45)29(19(4)5)39-32(44)28(18(2)3)38-30(42)25-13-35-9-10-36-25/h7-11,13,15,17-19,22-23,26,28-29H,6,12,14,16H2,1-5H3,(H,37,43)(H,38,42)(H,39,44)/t22-,23+,26-,28-,29-/m0/s1
InChIKey
YBQBFNVSKHDURS-ANEXDRBVSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[(5-chloro-1-benzothiophen-3-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

684.2497 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.25698 254.5
[M+Na]+ 707.23892 252.0
[M-H]- 683.24242 261.2
[M+NH4]+ 702.28352 253.8
[M+K]+ 723.21286 250.9
[M+H-H2O]+ 667.24696 246.9
[M+HCOO]- 729.24790 257.2
[M+CH3COO]- 743.26355 279.0
[M+Na-2H]- 705.22437 245.3
[M]+ 684.24915 262.5
[M]- 684.25025 262.5
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.