CID 473898

Noa-his-lld-ile-amp

Structural Information

Molecular Formula
C46H63N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](CC2CCCCC2)[C@@H]([C@H]([C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)COC4=CC=CC5=CC=CC=C54)O)O
InChI
InChI=1S/C46H63N7O7/c1-5-30(4)41(46(59)49-26-33-18-11-12-21-48-33)53-44(57)36(23-31-14-7-6-8-15-31)42(55)43(56)37(22-29(2)3)52-45(58)38(24-34-25-47-28-50-34)51-40(54)27-60-39-20-13-17-32-16-9-10-19-35(32)39/h9-13,16-21,25,28-31,36-38,41-43,55-56H,5-8,14-15,22-24,26-27H2,1-4H3,(H,47,50)(H,49,59)(H,51,54)(H,52,58)(H,53,57)/t30-,36-,37-,38-,41-,42-,43-/m0/s1
InChIKey
LLFHKKJGPDFKEF-BWRDBFBISA-N
Compound name
(2S,3S,4S,5S)-2-(cyclohexylmethyl)-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]octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.4789 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.48618 270.2
[M+Na]+ 848.46812 273.5
[M-H]- 824.47162 271.8
[M+NH4]+ 843.51272 273.3
[M+K]+ 864.44206 265.8
[M+H-H2O]+ 808.47616 244.9
[M+HCOO]- 870.47710 273.8
[M+CH3COO]- 884.49275 305.3
[M+Na-2H]- 846.45357 293.1
[M]+ 825.47835 313.1
[M]- 825.47945 313.1
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.