CID 473900

Qoa(a)-his-lld-ile-amp

Structural Information

Molecular Formula
C44H60N8O6
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)COC4=CC=NC5=CC=CC=C54)O)C(C)C
InChI
InChI=1S/C44H60N8O6/c1-5-29(4)41(44(57)48-25-31-15-11-12-19-46-31)52-42(55)34(28(2)3)23-38(53)36(21-30-13-7-6-8-14-30)51-43(56)37(22-32-24-45-27-49-32)50-40(54)26-58-39-18-20-47-35-17-10-9-16-33(35)39/h9-12,15-20,24,27-30,34,36-38,41,53H,5-8,13-14,21-23,25-26H2,1-4H3,(H,45,49)(H,48,57)(H,50,54)(H,51,56)(H,52,55)/t29-,34-,36-,37-,38-,41-/m0/s1
InChIKey
KTVDBDXJHAPLLD-NQVIAABJSA-N
Compound name
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-quinolin-4-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.46356 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.47084 263.6
[M+Na]+ 819.45278 267.1
[M-H]- 795.45628 262.9
[M+NH4]+ 814.49738 266.0
[M+K]+ 835.42672 258.2
[M+H-H2O]+ 779.46082 238.4
[M+HCOO]- 841.46176 266.7
[M+CH3COO]- 855.47741 301.1
[M+Na-2H]- 817.43823 283.1
[M]+ 796.46301 304.7
[M]- 796.46411 304.7
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.