CID 507401

(2r,3r,4r,5r)-3,4-dihydroxy-n-[(1s)-2-methyl-1-(methylcarbamoyl)propyl]-n'-[2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis(o-tolylmethoxy)hexanediamide

Structural Information

Molecular Formula
C34H50N4O8
SMILES
CC1=CC=CC=C1CO[C@H]([C@@H]([C@H]([C@H](C(=O)NC(C(C)C)C(=O)NC)OCC2=CC=CC=C2C)O)O)C(=O)N[C@@H](C(C)C)C(=O)NC
InChI
InChI=1S/C34H50N4O8/c1-19(2)25(31(41)35-7)37-33(43)29(45-17-23-15-11-9-13-21(23)5)27(39)28(40)30(46-18-24-16-12-10-14-22(24)6)34(44)38-26(20(3)4)32(42)36-8/h9-16,19-20,25-30,39-40H,17-18H2,1-8H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t25-,26?,27+,28+,29+,30+/m0/s1
InChIKey
INUWDVBNQAJHBP-RXYCYUHOSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis[(2-methylphenyl)methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.36285 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.37013 233.4
[M+Na]+ 665.35207 249.4
[M-H]- 641.35557 247.0
[M+NH4]+ 660.39667 246.8
[M+K]+ 681.32601 243.4
[M+H-H2O]+ 625.36011 247.1
[M+HCOO]- 687.36105 218.8
[M+CH3COO]- 701.37670 281.2
[M+Na-2H]- 663.33752 285.7
[M]+ 642.36230 224.7
[M]- 642.36340 224.7
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.