CID 484226

(2s,3as,7as)-1-[(2s,3s)-3-(2-naphth-1-yloxy)-ethanoyl-l-valyl)amino-2-hydroxy-4-phenylbutanoyl]-octahydroindole-2-n'-t-butylcarboxamide

Structural Information

Molecular Formula
C40H52N4O6
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)COC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C40H52N4O6/c1-25(2)35(42-34(45)24-50-33-21-13-18-27-16-9-11-19-29(27)33)38(48)41-30(22-26-14-7-6-8-15-26)36(46)39(49)44-31-20-12-10-17-28(31)23-32(44)37(47)43-40(3,4)5/h6-9,11,13-16,18-19,21,25,28,30-32,35-36,46H,10,12,17,20,22-24H2,1-5H3,(H,41,48)(H,42,45)(H,43,47)/t28-,30-,31-,32-,35-,36-/m0/s1
InChIKey
XMDRRDJGVXRBDJ-HTRLFUHNSA-N
Compound name
(2S,3aS,7aS)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)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

684.3887 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.39598 255.8
[M+Na]+ 707.37792 247.0
[M-H]- 683.38142 260.2
[M+NH4]+ 702.42252 253.2
[M+K]+ 723.35186 246.9
[M+H-H2O]+ 667.38596 246.3
[M+HCOO]- 729.38690 259.2
[M+CH3COO]- 743.40255 284.0
[M+Na-2H]- 705.36337 248.3
[M]+ 684.38815 251.6
[M]- 684.38925 251.6
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.