CID 5481396

Noa-his-cha.psi.[ch(oh)ch(oh)]val-ile-amp

Structural Information

Molecular Formula
C44H61N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)N[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)COC4=CC=CC5=CC=CC=C54)O)O)C(C)C
InChI
InChI=1S/C44H61N7O6/c1-5-29(4)40(44(56)47-25-32-18-11-12-21-46-32)51-39(28(2)3)42(54)41(53)35(22-30-14-7-6-8-15-30)50-43(55)36(23-33-24-45-27-48-33)49-38(52)26-57-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,51,53-54H,5-8,14-15,22-23,25-26H2,1-4H3,(H,45,48)(H,47,56)(H,49,52)(H,50,55)/t29-,35-,36-,39+,40-,41+,42+/m0/s1
InChIKey
HXLKLULJJYNJRF-JIFWBGJESA-N
Compound name
(2S,3S)-2-[[(3R,4R,5R,6S)-7-cyclohexyl-4,5-dihydroxy-6-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-2-methylheptan-3-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.4683 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.47558 264.2
[M+Na]+ 806.45752 268.2
[M-H]- 782.46102 265.0
[M+NH4]+ 801.50212 267.3
[M+K]+ 822.43146 261.0
[M+H-H2O]+ 766.46556 239.3
[M+HCOO]- 828.46650 268.0
[M+CH3COO]- 842.48215 298.5
[M+Na-2H]- 804.44297 286.6
[M]+ 783.46775 306.4
[M]- 783.46885 306.4
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.