CID 465637

Noa-his-cva-thr-amp

Structural Information

Molecular Formula
C43H57N7O7
SMILES
CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(=O)N[C@@H](C(C)O)C(=O)NCC5=CC=CC=N5
InChI
InChI=1S/C43H57N7O7/c1-27(2)34(41(54)50-40(28(3)51)43(56)46-24-31-16-9-10-19-45-31)22-37(52)35(20-29-12-5-4-6-13-29)49-42(55)36(21-32-23-44-26-47-32)48-39(53)25-57-38-18-11-15-30-14-7-8-17-33(30)38/h7-11,14-19,23,26-29,34-37,40,51-52H,4-6,12-13,20-22,24-25H2,1-3H3,(H,44,47)(H,46,56)(H,48,53)(H,49,55)(H,50,54)/t28?,34-,35-,36-,37-,40-/m0/s1
InChIKey
DAESEBURUKXLEX-MPIJBFAISA-N
Compound name
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-oxo-1-(pyridin-2-ylmethylamino)butan-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

3
Patents

783.43195 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.43923 261.9
[M+Na]+ 806.42117 265.3
[M-H]- 782.42467 262.7
[M+NH4]+ 801.46577 264.8
[M+K]+ 822.39511 258.3
[M+H-H2O]+ 766.42921 237.0
[M+HCOO]- 828.43015 265.5
[M+CH3COO]- 842.44580 297.2
[M+Na-2H]- 804.40662 283.7
[M]+ 783.43140 302.8
[M]- 783.43250 302.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe