CID 484232

(2s)-n-[(1s,2s)-3-[(2s,3as,7as)-2-(tert-butylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-3-oxo-propyl]-2-[[2-(1-naphthyloxy)acetyl]amino]butanediamide

Structural Information

Molecular Formula
C39H49N5O8
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]([C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)N)NC(=O)COC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C39H49N5O8/c1-39(2,3)43-37(50)31-20-25-10-5-7-13-30(25)44(31)38(51)35(48)28(19-23-15-17-26(45)18-16-23)42-36(49)29(21-33(40)46)41-34(47)22-52-32-14-8-11-24-9-4-6-12-27(24)32/h4,6,8-9,11-12,14-18,25,28-31,35,45,48H,5,7,10,13,19-22H2,1-3H3,(H2,40,46)(H,41,47)(H,42,49)(H,43,50)/t25-,28-,29-,30-,31-,35-/m0/s1
InChIKey
QIPNWNOSPMHSHH-MDZQFIIRSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S,3aS,7aS)-2-(tert-butylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-2-[(2-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.3581 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.36538 255.9
[M+Na]+ 738.34732 259.6
[M-H]- 714.35082 257.3
[M+NH4]+ 733.39192 259.0
[M+K]+ 754.32126 255.5
[M+H-H2O]+ 698.35536 234.1
[M+HCOO]- 760.35630 260.1
[M+CH3COO]- 774.37195 290.4
[M+Na-2H]- 736.33277 280.5
[M]+ 715.35755 289.1
[M]- 715.35865 289.1
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.