CID 464509

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

Structural Information

Molecular Formula
C49H57N7O8
SMILES
CCC(C)C(C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)OC)NC(=O)C3CCCN3CC([C@H](CC4=CC=CC=C4)NC(=O)C(CC(=O)N)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C49H57N7O8/c1-4-30(2)44(48(62)54-40(49(63)64-3)27-32-20-21-33-15-8-9-17-35(33)25-32)55-47(61)41-19-12-24-56(41)29-42(57)38(26-31-13-6-5-7-14-31)52-46(60)39(28-43(50)58)53-45(59)37-23-22-34-16-10-11-18-36(34)51-37/h5-11,13-18,20-23,25,30,38-42,44,57H,4,12,19,24,26-29H2,1-3H3,(H2,50,58)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t30?,38-,39?,40?,41?,42?,44?/m0/s1
InChIKey
CVQBZPGFVBDMPA-DROIMEDSSA-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-naphthalen-2-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

871.4269 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.43418 278.5
[M+Na]+ 894.41612 283.0
[M-H]- 870.41962 283.1
[M+NH4]+ 889.46072 283.0
[M+K]+ 910.39006 276.0
[M+H-H2O]+ 854.42416 254.2
[M+HCOO]- 916.42510 283.3
[M+CH3COO]- 930.44075 285.8
[M+Na-2H]- 892.40157 305.4
[M]+ 871.42635 327.1
[M]- 871.42745 327.1
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.