CID 464508

Qua-asn-[phe-chohch2)-pro]-ile-phe-ome

Structural Information

Molecular Formula
C45H55N7O8
SMILES
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC(=O)C2CCCN2CC([C@H](CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28?,34-,35?,36?,37?,38?,40?/m0/s1
InChIKey
ZZHSDDNNVHINCL-SNHBEQTISA-N
Compound name
methyl 2-[[2-[[1-[(3S)-3-[[4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

821.4112 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.41848 274.1
[M+Na]+ 844.40042 277.2
[M-H]- 820.40392 277.7
[M+NH4]+ 839.44502 277.8
[M+K]+ 860.37436 270.9
[M+H-H2O]+ 804.40846 249.4
[M+HCOO]- 866.40940 278.2
[M+CH3COO]- 880.42505 310.9
[M+Na-2H]- 842.38587 300.9
[M]+ 821.41065 318.8
[M]- 821.41175 318.8
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

No patent data available for this compound.