CID 511153

Chembl408494

Structural Information

Molecular Formula
C32H44N6O6
SMILES
CCC[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=CC=C3
InChI
InChI=1S/C32H44N6O6/c1-6-10-23(18-39)35-30(41)26-15-24(44-19-22-11-8-7-9-12-22)17-38(26)32(43)28(21(4)5)37-31(42)27(20(2)3)36-29(40)25-16-33-13-14-34-25/h7-9,11-14,16,18,20-21,23-24,26-28H,6,10,15,17,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,42)/t23-,24+,26-,27-,28-/m0/s1
InChIKey
YJCPUDSWNMPWDB-JOMDOPAKSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.3322 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.33948 242.7
[M+Na]+ 631.32142 237.1
[M-H]- 607.32492 246.8
[M+NH4]+ 626.36602 239.9
[M+K]+ 647.29536 237.2
[M+H-H2O]+ 591.32946 231.1
[M+HCOO]- 653.33040 252.9
[M+CH3COO]- 667.34605 270.8
[M+Na-2H]- 629.30687 233.2
[M]+ 608.33165 243.1
[M]- 608.33275 243.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.