CID 503093

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenoxy]-2-hydroxy-propyl]-2-[(6-hydroxy-2,5,7,8-tetramethyl-chromane-2-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C39H50N4O8
SMILES
CC1=C(C2=C(CCC(O2)(C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H](COC4=CC=CC=C4C(=O)NC(C)(C)C)O)C(=C1O)C)C
InChI
InChI=1S/C39H50N4O8/c1-22-23(2)34-26(24(3)33(22)46)17-18-39(7,51-34)37(49)42-29(20-32(40)45)36(48)41-28(19-25-13-9-8-10-14-25)30(44)21-50-31-16-12-11-15-27(31)35(47)43-38(4,5)6/h8-16,28-30,44,46H,17-21H2,1-7H3,(H2,40,45)(H,41,48)(H,42,49)(H,43,47)/t28-,29-,30-,39?/m0/s1
InChIKey
WUPPFDIIDKLESY-CSPCYGTOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]-2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.36285 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.37013 258.6
[M+Na]+ 725.35207 264.2
[M-H]- 701.35557 261.8
[M+NH4]+ 720.39667 262.9
[M+K]+ 741.32601 254.8
[M+H-H2O]+ 685.36011 240.7
[M+HCOO]- 747.36105 264.0
[M+CH3COO]- 761.37670 292.8
[M+Na-2H]- 723.33752 291.5
[M]+ 702.36230 294.6
[M]- 702.36340 294.6
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.