CID 473886

Poa-his-lva-ile-nh-ch2-ch(oh)-ch2(oh)

Structural Information

Molecular Formula
C35H56N6O8
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(CO)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)COC2=CC=CC=C2)O)C(C)C
InChI
InChI=1S/C35H56N6O8/c1-7-23(6)32(35(48)37-17-25(43)18-42)41-33(46)27(22(4)5)15-30(44)28(13-21(2)3)40-34(47)29(14-24-16-36-20-38-24)39-31(45)19-49-26-11-9-8-10-12-26/h8-12,16,20-23,25,27-30,32,42-44H,7,13-15,17-19H2,1-6H3,(H,36,38)(H,37,48)(H,39,45)(H,40,47)(H,41,46)/t23-,25?,27-,28-,29-,30-,32-/m0/s1
InChIKey
LMKXKXKJGHTHFF-YANRZFAKSA-N
Compound name
(2S,4S,5S)-N-[(2S,3S)-1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.41595 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.42323 255.2
[M+Na]+ 711.40517 256.1
[M-H]- 687.40867 257.3
[M+NH4]+ 706.44977 257.6
[M+K]+ 727.37911 250.4
[M+H-H2O]+ 671.41321 232.5
[M+HCOO]- 733.41415 258.5
[M+CH3COO]- 747.42980 282.3
[M+Na-2H]- 709.39062 280.4
[M]+ 688.41540 292.0
[M]- 688.41650 292.0
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.