CID 16074154

Chembl211751

Structural Information

Molecular Formula
C37H55N7O8
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N)O
InChI
InChI=1S/C37H55N7O8/c1-20(2)16-27(32(39)47)41-34(49)28(17-21(3)4)43-36(51)30(18-24-10-8-7-9-11-24)44-35(50)29(19-25-12-14-26(46)15-13-25)42-33(48)22(5)40-37(52)31(38)23(6)45/h7-15,20-23,27-31,45-46H,16-19,38H2,1-6H3,(H2,39,47)(H,40,52)(H,41,49)(H,42,48)(H,43,51)(H,44,50)/t22-,23+,27-,28-,29-,30-,31-/m0/s1
InChIKey
PJVSDMRRKHQALP-OWPZRPAKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.4112 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.41848 269.9
[M+Na]+ 748.40042 269.9
[M-H]- 724.40392 276.0
[M+NH4]+ 743.44502 273.7
[M+K]+ 764.37436 265.0
[M+H-H2O]+ 708.40846 247.4
[M+HCOO]- 770.40940 274.1
[M+CH3COO]- 784.42505 303.5
[M+Na-2H]- 746.38587 309.7
[M]+ 725.41065 316.3
[M]- 725.41175 316.3
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.