CID 453378

134458-75-6

Structural Information

Molecular Formula
C49H67N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2CCCCC2)[C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)COC5=CC=CC6=CC=CC=C65)O)O
InChI
InChI=1S/C49H67N7O7/c1-3-32(2)44(49(62)52-29-36-21-12-13-24-51-36)56-47(60)39(25-33-15-6-4-7-16-33)45(58)46(59)40(26-34-17-8-5-9-18-34)55-48(61)41(27-37-28-50-31-53-37)54-43(57)30-63-42-23-14-20-35-19-10-11-22-38(35)42/h10-14,19-24,28,31-34,39-41,44-46,58-59H,3-9,15-18,25-27,29-30H2,1-2H3,(H,50,53)(H,52,62)(H,54,57)(H,55,61)(H,56,60)/t32-,39+,40-,41-,44-,45+,46+/m0/s1
InChIKey
MMGGUUOPNIBHJV-QGFLVMJMSA-N
Compound name
(2R,3R,4R,5S)-6-cyclohexyl-2-(cyclohexylmethyl)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)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

2
References

2
Patents

865.5102 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.51748 273.4
[M+Na]+ 888.49942 276.3
[M-H]- 864.50292 273.9
[M+NH4]+ 883.54402 275.9
[M+K]+ 904.47336 270.0
[M+H-H2O]+ 848.50746 247.2
[M+HCOO]- 910.50840 276.4
[M+CH3COO]- 924.52405 279.1
[M+Na-2H]- 886.48487 296.0
[M]+ 865.50965 313.4
[M]- 865.51075 313.4
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

patents stripe