CID 46878879

Chembl1075621

Structural Information

Molecular Formula
C66H85N9O8
SMILES
C1=CC(=CC=C1C[C@@H](CN[C@@H](CC2=CC=C(C=C2)O)CN[C@@H](CC3=CC=C(C=C3)O)CN[C@@H](CC4=CC=C(C=C4)O)CN[C@@H](CC5=CC=C(C=C5)O)CN[C@@H](CC6=CC=C(C=C6)O)CN[C@@H](CC7=CC=C(C=C7)O)CNCCC(=O)N)N)O
InChI
InChI=1S/C66H85N9O8/c67-52(31-45-1-15-59(76)16-2-45)38-70-54(33-47-5-19-61(78)20-6-47)40-72-56(35-49-9-23-63(80)24-10-49)42-74-58(37-51-13-27-65(82)28-14-51)44-75-57(36-50-11-25-64(81)26-12-50)43-73-55(34-48-7-21-62(79)22-8-48)41-71-53(39-69-30-29-66(68)83)32-46-3-17-60(77)18-4-46/h1-28,52-58,69-82H,29-44,67H2,(H2,68,83)/t52-,53-,54-,55-,56-,57-,58-/m0/s1
InChIKey
XPGJCYROPOHQFG-IMPHXENQSA-N
Compound name
3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1131.6521 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.6594 319.7
[M+Na]+ 1154.6413 327.0
[M-H]- 1130.6448 325.4
[M+NH4]+ 1149.6859 325.2
[M+K]+ 1170.6153 322.7
[M+H-H2O]+ 1114.6494 294.7
[M+HCOO]- 1176.6503 324.4
[M+CH3COO]- 1190.6660 325.6
[M+Na-2H]- 1152.6268 361.1
[M]+ 1131.6516 367.4
[M]- 1131.6526 367.4
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.