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

literature stripe

Patent stripe

patents stripe