CID 5482746

Chembl35215

Structural Information

Molecular Formula
C47H72N4O9
SMILES
CCCC[C@H](CC(C[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C47H72N4O9/c1-9-11-23-35(42(53)48-38(25-31(3)4)44(55)50-40(46(57)59-7)27-33-19-15-13-16-20-33)29-37(52)30-36(24-12-10-2)43(54)49-39(26-32(5)6)45(56)51-41(47(58)60-8)28-34-21-17-14-18-22-34/h13-22,31-32,35-41,52H,9-12,23-30H2,1-8H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t35-,36-,38+,39+,40+,41+/m1/s1
InChIKey
BZVBHMQWVKUKBZ-HUQFNPNXSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,6R)-2-butyl-4-hydroxy-6-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]decanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.5299 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.53718 266.6
[M+Na]+ 859.51912 283.8
[M-H]- 835.52262 281.1
[M+NH4]+ 854.56372 287.3
[M+K]+ 875.49306 282.7
[M+H-H2O]+ 819.52716 272.7
[M+HCOO]- 881.52810 243.3
[M+CH3COO]- 895.54375 314.3
[M+Na-2H]- 857.50457 258.4
[M]+ 836.52935 262.0
[M]- 836.53045 262.0
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.