CID 5388929

N-methylalanyl-3-methylvalyl-4-phenoxy-n-(1,2,3,4-tetrahydronaphthalen-1-yl)prolinamide

Structural Information

Molecular Formula
C31H42N4O4
SMILES
C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCC3=CC=CC=C23)OC4=CC=CC=C4)C(C)(C)C)NC
InChI
InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
InChIKey
QKPXPZYQPBWDHS-MCJAPYMPSA-N
Compound name
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

534.3206 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.32788 228.4
[M+Na]+ 557.30982 224.8
[M-H]- 533.31332 235.0
[M+NH4]+ 552.35442 232.8
[M+K]+ 573.28376 222.6
[M+H-H2O]+ 517.31786 218.5
[M+HCOO]- 579.31880 239.4
[M+CH3COO]- 593.33445 257.3
[M+Na-2H]- 555.29527 223.5
[M]+ 534.32005 224.1
[M]- 534.32115 224.1
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.