CID 473894

Poa-his-cpd-ile-amp

Structural Information

Molecular Formula
C45H59N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)COC5=CC=CC=C5)O)O
InChI
InChI=1S/C45H59N7O7/c1-3-30(2)40(45(58)48-27-33-19-13-14-22-47-33)52-43(56)36(23-31-15-7-4-8-16-31)41(54)42(55)37(24-32-17-9-5-10-18-32)51-44(57)38(25-34-26-46-29-49-34)50-39(53)28-59-35-20-11-6-12-21-35/h4,6-8,11-16,19-22,26,29-30,32,36-38,40-42,54-55H,3,5,9-10,17-18,23-25,27-28H2,1-2H3,(H,46,49)(H,48,58)(H,50,53)(H,51,57)(H,52,56)/t30-,36+,37-,38-,40-,41+,42+/m0/s1
InChIKey
KEQVODOFJHRYJY-CUSKBALLSA-N
Compound name
(2R,3R,4R,5S)-2-benzyl-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.4476 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.45488 266.6
[M+Na]+ 832.43682 270.0
[M-H]- 808.44032 267.6
[M+NH4]+ 827.48142 269.4
[M+K]+ 848.41076 262.8
[M+H-H2O]+ 792.44486 240.3
[M+HCOO]- 854.44580 270.0
[M+CH3COO]- 868.46145 299.3
[M+Na-2H]- 830.42227 288.8
[M]+ 809.44705 307.1
[M]- 809.44815 307.1
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.