CID 484230

(2s,3as,7as)-1-[(2s,3s)-3-(n''-methyl-n''-(pyrid-2-ylmethyl)carbamoyl-l-valyl)amino-2-hydroxy-4-phenylbutanoyl]octahydroindole-2-n'-t-butylcarboxamide

Structural Information

Molecular Formula
C36H52N6O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C36H52N6O5/c1-23(2)30(39-35(47)41(6)22-26-17-12-13-19-37-26)33(45)38-27(20-24-14-8-7-9-15-24)31(43)34(46)42-28-18-11-10-16-25(28)21-29(42)32(44)40-36(3,4)5/h7-9,12-15,17,19,23,25,27-31,43H,10-11,16,18,20-22H2,1-6H3,(H,38,45)(H,39,47)(H,40,44)/t25-,27-,28-,29-,30-,31-/m0/s1
InChIKey
UGUOUUPUAHUJJT-PUEDFKRLSA-N
Compound name
(2S,3aS,7aS)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.3999 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.40718 248.7
[M+Na]+ 671.38912 239.9
[M-H]- 647.39262 253.2
[M+NH4]+ 666.43372 246.2
[M+K]+ 687.36306 241.1
[M+H-H2O]+ 631.39716 238.8
[M+HCOO]- 693.39810 254.6
[M+CH3COO]- 707.41375 281.4
[M+Na-2H]- 669.37457 241.2
[M]+ 648.39935 244.1
[M]- 648.40045 244.1
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.