CID 5480913

Poa-his-leu-[ch(oh)ch(oh)]-val-mba

Structural Information

Molecular Formula
C32H49N5O7
SMILES
CC(C)CCNC(=O)[C@@H]([C@H]([C@@H](C(=O)[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/C32H49N5O7/c1-19(2)12-13-34-32(43)27(21(5)6)29(40)30(41)28(39)24(14-20(3)4)37-31(42)25(15-22-16-33-18-35-22)36-26(38)17-44-23-10-8-7-9-11-23/h7-11,16,18-21,24-25,27,29-30,40-41H,12-15,17H2,1-6H3,(H,33,35)(H,34,43)(H,36,38)(H,37,42)/t24-,25-,27+,29+,30+/m0/s1
InChIKey
AAJDPKQFPSHLSD-LOTWBUDKSA-N
Compound name
(2R,3R,4S,6S)-3,4-dihydroxy-6-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-8-methyl-N-(3-methylbutyl)-5-oxo-2-propan-2-ylnonanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.3632 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.37048 247.7
[M+Na]+ 638.35242 239.0
[M-H]- 614.35592 245.7
[M+NH4]+ 633.39702 240.4
[M+K]+ 654.32636 241.1
[M+H-H2O]+ 598.36046 237.9
[M+HCOO]- 660.36140 213.0
[M+CH3COO]- 674.37705 268.4
[M+Na-2H]- 636.33787 234.2
[M]+ 615.36265 247.0
[M]- 615.36375 247.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.