CID 5479266

112190-15-5

Structural Information

Molecular Formula
C42H57N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)COC3=CC=CC4=CC=CC=C43)O)O)C(C)C
InChI
InChI=1S/C42H57N7O7/c1-7-27(6)37(42(55)45-22-29-15-10-11-18-44-29)49-41(54)36(26(4)5)39(52)38(51)32(19-25(2)3)48-40(53)33(20-30-21-43-24-46-30)47-35(50)23-56-34-17-12-14-28-13-8-9-16-31(28)34/h8-18,21,24-27,32-33,36-39,51-52H,7,19-20,22-23H2,1-6H3,(H,43,46)(H,45,55)(H,47,50)(H,48,53)(H,49,54)/t27-,32-,33-,36+,37-,38+,39+/m0/s1
InChIKey
WYFXWUPYXCJJHI-IIUUHNFXSA-N
Compound name
(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

771.43195 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.43923 264.0
[M+Na]+ 794.42117 267.7
[M-H]- 770.42467 266.7
[M+NH4]+ 789.46577 267.6
[M+K]+ 810.39511 258.9
[M+H-H2O]+ 754.42921 239.9
[M+HCOO]- 816.43015 268.3
[M+CH3COO]- 830.44580 298.0
[M+Na-2H]- 792.40662 287.2
[M]+ 771.43140 309.8
[M]- 771.43250 309.8
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

No patent data available for this compound.