CID 506783

L-prolinamide, n-(1-isoquinolinylcarbonyl)-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C31H36N4O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=NC=CC3=CC=CC=C32)OCC4=CC=CC=C4
InChI
InChI=1S/C31H36N4O5/c1-4-23(18-36)33-29(37)26-16-24(40-19-21-10-6-5-7-11-21)17-35(26)31(39)27(20(2)3)34-30(38)28-25-13-9-8-12-22(25)14-15-32-28/h5-15,18,20,23-24,26-27H,4,16-17,19H2,1-3H3,(H,33,37)(H,34,38)/t23-,24+,26-,27-/m0/s1
InChIKey
OXIMSCITBULBJF-FLABLRJTSA-N
Compound name
N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]isoquinoline-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.26855 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27583 230.9
[M+Na]+ 567.25777 229.1
[M-H]- 543.26127 237.0
[M+NH4]+ 562.30237 233.4
[M+K]+ 583.23171 226.2
[M+H-H2O]+ 527.26581 219.4
[M+HCOO]- 589.26675 243.3
[M+CH3COO]- 603.28240 256.2
[M+Na-2H]- 565.24322 224.9
[M]+ 544.26800 230.9
[M]- 544.26910 230.9
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.