CID 506804

L-prolinamide, n-[(1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C31H40N4O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2CC3=CC=CC=C3CN2)OCC4=CC=CC=C4
InChI
InChI=1S/C31H40N4O5/c1-4-24(18-36)33-30(38)27-15-25(40-19-21-10-6-5-7-11-21)17-35(27)31(39)28(20(2)3)34-29(37)26-14-22-12-8-9-13-23(22)16-32-26/h5-13,18,20,24-28,32H,4,14-17,19H2,1-3H3,(H,33,38)(H,34,37)/t24-,25+,26?,27-,28-/m0/s1
InChIKey
DBYUHMWSUKWVSP-RVTIHDABSA-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]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.29987 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30715 230.9
[M+Na]+ 571.28909 226.9
[M-H]- 547.29259 234.8
[M+NH4]+ 566.33369 232.4
[M+K]+ 587.26303 223.7
[M+H-H2O]+ 531.29713 220.1
[M+HCOO]- 593.29807 239.0
[M+CH3COO]- 607.31372 255.1
[M+Na-2H]- 569.27454 222.9
[M]+ 548.29932 226.5
[M]- 548.30042 226.5
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.