CID 3001600

Poa-his-leu-[ch(oh)ch(oh)]-val-ile-amp

Structural Information

Molecular Formula
C39H55N7O8
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H](C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)COC3=CC=CC=C3)O)O)C(C)C
InChI
InChI=1S/C39H55N7O8/c1-7-25(6)33(39(53)42-20-26-13-11-12-16-41-26)46-38(52)32(24(4)5)35(49)36(50)34(48)29(17-23(2)3)45-37(51)30(18-27-19-40-22-43-27)44-31(47)21-54-28-14-9-8-10-15-28/h8-16,19,22-25,29-30,32-33,35-36,49-50H,7,17-18,20-21H2,1-6H3,(H,40,43)(H,42,53)(H,44,47)(H,45,51)(H,46,52)/t25?,29-,30-,32+,33-,35+,36+/m0/s1
InChIKey
NLWKNQACINIAAQ-YYFNJHGQSA-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-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-5-oxo-2-propan-2-ylnonanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

749.4112 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.41848 262.3
[M+Na]+ 772.40042 264.0
[M-H]- 748.40392 264.8
[M+NH4]+ 767.44502 265.1
[M+K]+ 788.37436 255.6
[M+H-H2O]+ 732.40846 237.8
[M+HCOO]- 794.40940 265.7
[M+CH3COO]- 808.42505 293.4
[M+Na-2H]- 770.38587 285.8
[M]+ 749.41065 304.3
[M]- 749.41175 304.3
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.