CID 507400

(2r,3r,4r,5r)-2,5-dibenzyloxy-n-[(1s)-1-(cyclopropylcarbamoyl)-2-methyl-propyl]-n'-[1-(cyclopropylcarbamoyl)-2-methyl-propyl]-3,4-dihydroxy-hexanediamide

Structural Information

Molecular Formula
C36H50N4O8
SMILES
CC(C)[C@@H](C(=O)NC1CC1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC(C(C)C)C(=O)NC2CC2)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C36H50N4O8/c1-21(2)27(33(43)37-25-15-16-25)39-35(45)31(47-19-23-11-7-5-8-12-23)29(41)30(42)32(48-20-24-13-9-6-10-14-24)36(46)40-28(22(3)4)34(44)38-26-17-18-26/h5-14,21-22,25-32,41-42H,15-20H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t27-,28?,29+,30+,31+,32+/m0/s1
InChIKey
HZUNCIXFNCNSSU-RZPFDTRGSA-N
Compound name
(2R,3R,4R,5R)-N-[1-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]-N'-[(2S)-1-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.36285 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.37013 213.4
[M+Na]+ 689.35207 206.0
[M-H]- 665.35557 219.2
[M+NH4]+ 684.39667 202.1
[M+K]+ 705.32601 206.3
[M+H-H2O]+ 649.36011 209.1
[M+HCOO]- 711.36105 223.6
[M+CH3COO]- 725.37670 276.3
[M+Na-2H]- 687.33752 205.7
[M]+ 666.36230 217.8
[M]- 666.36340 217.8
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.