CID 484227

(2s,3as,7as)-1-[(2s,3s)-2-hydroxy-3-[[(2s)-3-methyl-2-[[2-(1-naphthyloxy)acetyl]amino]butanoyl]amino]-4-phenyl-butanoyl]-n-isopropyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Structural Information

Molecular Formula
C39H50N4O6
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)O)NC(=O)COC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C39H50N4O6/c1-24(2)35(42-34(44)23-49-33-20-12-17-27-15-8-10-18-29(27)33)38(47)41-30(21-26-13-6-5-7-14-26)36(45)39(48)43-31-19-11-9-16-28(31)22-32(43)37(46)40-25(3)4/h5-8,10,12-15,17-18,20,24-25,28,30-32,35-36,45H,9,11,16,19,21-23H2,1-4H3,(H,40,46)(H,41,47)(H,42,44)/t28-,30-,31-,32-,35-,36-/m0/s1
InChIKey
ATJIEGRXNUCLQW-HTRLFUHNSA-N
Compound name
(2S,3aS,7aS)-1-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-N-propan-2-yl-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

670.37305 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.38033 253.3
[M+Na]+ 693.36227 244.2
[M-H]- 669.36577 257.6
[M+NH4]+ 688.40687 250.9
[M+K]+ 709.33621 244.1
[M+H-H2O]+ 653.37031 243.2
[M+HCOO]- 715.37125 257.5
[M+CH3COO]- 729.38690 282.3
[M+Na-2H]- 691.34772 243.4
[M]+ 670.37250 248.7
[M]- 670.37360 248.7
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.