CID 3082724

Es 1005

Structural Information

Molecular Formula
C50H67N7O6
SMILES
CC(C)C[C@@H](C(=O)NCCCC[C@@H](CO)N)NC(=O)C[C@@H](C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C50H67N7O6/c1-32(2)23-43(46(59)28-47(60)55-44(24-33(3)4)49(62)53-22-10-9-19-39(51)30-58)56-50(63)45(27-40-29-52-31-54-40)57-48(61)38(25-36-17-11-15-34-13-5-7-20-41(34)36)26-37-18-12-16-35-14-6-8-21-42(35)37/h5-8,11-18,20-21,29,31-33,38-39,43-46,58-59H,9-10,19,22-28,30,51H2,1-4H3,(H,52,54)(H,53,62)(H,55,60)(H,56,63)(H,57,61)/t39-,43?,44-,45?,46-/m0/s1
InChIKey
DNHLNNFKQJWOPZ-SRYSPPDJSA-N
Compound name
(3S)-N-[(2S)-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

18
Patents

861.51526 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.52254 281.7
[M+Na]+ 884.50448 286.6
[M-H]- 860.50798 285.6
[M+NH4]+ 879.54908 286.3
[M+K]+ 900.47842 280.1
[M+H-H2O]+ 844.51252 257.8
[M+HCOO]- 906.51346 286.5
[M+CH3COO]- 920.52911 317.1
[M+Na-2H]- 882.48993 309.1
[M]+ 861.51471 331.1
[M]- 861.51581 331.1
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.