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

literature stripe

Patent stripe

patents stripe