CID 5479267

134458-74-5

Structural Information

Molecular Formula
C49H55N7O7
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](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)COC5=CC=CC6=CC=CC=C65)O)O
InChI
InChI=1S/C49H55N7O7/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/h4-24,28,31-32,39-41,44-46,58-59H,3,25-27,29-30H2,1-2H3,(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
BTFJKHJHNJRRIB-QGFLVMJMSA-N
Compound name
(2R,3R,4R,5S)-2-benzyl-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]-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

853.4163 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.42358 266.1
[M+Na]+ 876.40552 272.7
[M-H]- 852.40902 269.5
[M+NH4]+ 871.45012 270.8
[M+K]+ 892.37946 263.4
[M+H-H2O]+ 836.41356 240.7
[M+HCOO]- 898.41450 271.4
[M+CH3COO]- 912.43015 274.1
[M+Na-2H]- 874.39097 288.5
[M]+ 853.41575 315.1
[M]- 853.41685 315.1
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.