CID 455295

112190-17-7

Structural Information

Molecular Formula
C31H49N5O6
SMILES
CC[C@H](C)CNC(=O)[C@@H]([C@H]([C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)COC2=CC=CC=C2)O)O)C(C)C
InChI
InChI=1S/C31H49N5O6/c1-7-21(6)15-33-31(41)27(20(4)5)29(39)28(38)24(13-19(2)3)36-30(40)25(14-22-16-32-18-34-22)35-26(37)17-42-23-11-9-8-10-12-23/h8-12,16,18-21,24-25,27-29,38-39H,7,13-15,17H2,1-6H3,(H,32,34)(H,33,41)(H,35,37)(H,36,40)/t21-,24-,25-,27+,28+,29+/m0/s1
InChIKey
WZFXKVNGOPMEIY-ZEIOJSLCSA-N
Compound name
(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S)-2-methylbutyl]-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.3683 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.37558 243.7
[M+Na]+ 610.35752 235.6
[M-H]- 586.36102 241.8
[M+NH4]+ 605.40212 241.4
[M+K]+ 626.33146 236.7
[M+H-H2O]+ 570.36556 233.7
[M+HCOO]- 632.36650 250.6
[M+CH3COO]- 646.38215 263.3
[M+Na-2H]- 608.34297 231.2
[M]+ 587.36775 242.5
[M]- 587.36885 242.5
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.