CID 465636

Noa-his-cva-ser-amp

Structural Information

Molecular Formula
C42H55N7O7
SMILES
CC(C)[C@H](C[C@@H](C(CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(=O)N[C@@H](CO)C(=O)NCC5=CC=CC=N5
InChI
InChI=1S/C42H55N7O7/c1-27(2)33(40(53)49-36(24-50)41(54)45-23-30-15-8-9-18-44-30)21-37(51)34(19-28-11-4-3-5-12-28)48-42(55)35(20-31-22-43-26-46-31)47-39(52)25-56-38-17-10-14-29-13-6-7-16-32(29)38/h6-10,13-18,22,26-28,33-37,50-51H,3-5,11-12,19-21,23-25H2,1-2H3,(H,43,46)(H,45,54)(H,47,52)(H,48,55)(H,49,53)/t33-,34?,35-,36-,37-/m0/s1
InChIKey
YCKVPKQIRFHJRX-YUFQDZNVSA-N
Compound name
(2S,4S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

769.4163 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.42358 259.0
[M+Na]+ 792.40552 262.6
[M-H]- 768.40902 259.0
[M+NH4]+ 787.45012 261.7
[M+K]+ 808.37946 255.9
[M+H-H2O]+ 752.41356 234.4
[M+HCOO]- 814.41450 262.5
[M+CH3COO]- 828.43015 293.9
[M+Na-2H]- 790.39097 279.9
[M]+ 769.41575 297.9
[M]- 769.41685 297.9
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.