CID 473892

(ho)ac-his-cpd-ile-amp

Structural Information

Molecular Formula
C39H55N7O7
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)CO)O)O
InChI
InChI=1S/C39H55N7O7/c1-3-25(2)34(39(53)42-22-28-16-10-11-17-41-28)46-37(51)30(18-26-12-6-4-7-13-26)35(49)36(50)31(19-27-14-8-5-9-15-27)45-38(52)32(44-33(48)23-47)20-29-21-40-24-43-29/h4,6-7,10-13,16-17,21,24-25,27,30-32,34-36,47,49-50H,3,5,8-9,14-15,18-20,22-23H2,1-2H3,(H,40,43)(H,42,53)(H,44,48)(H,45,52)(H,46,51)/t25-,30+,31-,32-,34-,35+,36+/m0/s1
InChIKey
FFFFOOHNPHRSSX-RTPQIIDTSA-N
Compound name
(2R,3R,4R,5S)-2-benzyl-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)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

733.4163 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.42358 256.3
[M+Na]+ 756.40552 258.2
[M-H]- 732.40902 255.9
[M+NH4]+ 751.45012 258.3
[M+K]+ 772.37946 252.5
[M+H-H2O]+ 716.41356 231.1
[M+HCOO]- 778.41450 259.1
[M+CH3COO]- 792.43015 286.4
[M+Na-2H]- 754.39097 278.0
[M]+ 733.41575 292.5
[M]- 733.41685 292.5
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.