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

8
Patents

861.51526 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.522536 281.7
[M+Na]+ 884.504478 286.6
[M-H]- 860.507984 285.6
[M+NH4]+ 879.549083 286.3
[M+K]+ 900.478418 280.1
[M+H-H2O]+ 844.512520 257.8
[M+HCOO]- 906.513461 286.5
[M+CH3COO]- 920.529111 317.1
[M+Na-2H]- 882.489926 309.1
[M]+ 861.51471142 331.1
[M]- 861.51580858 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.