CID 5481407

Qc-his-cva-ile-amp

Structural Information

Molecular Formula
C43H58N8O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)C4=NC5=CC=CC=C5C=C4)O)C(C)C
InChI
InChI=1S/C43H58N8O5/c1-5-28(4)39(43(56)46-25-31-16-11-12-20-45-31)51-40(53)33(27(2)3)23-38(52)36(21-29-13-7-6-8-14-29)49-42(55)37(22-32-24-44-26-47-32)50-41(54)35-19-18-30-15-9-10-17-34(30)48-35/h9-12,15-20,24,26-29,33,36-39,52H,5-8,13-14,21-23,25H2,1-4H3,(H,44,47)(H,46,56)(H,49,55)(H,50,54)(H,51,53)/t28-,33-,36-,37-,38-,39-/m0/s1
InChIKey
KEEAUUHPBGTKDE-UDFQVWHNSA-N
Compound name
N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.453 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.46028 258.9
[M+Na]+ 789.44222 262.9
[M-H]- 765.44572 258.4
[M+NH4]+ 784.48682 261.6
[M+K]+ 805.41616 254.1
[M+H-H2O]+ 749.45026 246.7
[M+HCOO]- 811.45120 262.4
[M+CH3COO]- 825.46685 296.7
[M+Na-2H]- 787.42767 278.7
[M]+ 766.45245 301.3
[M]- 766.45355 301.3
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.