CID 46878880

Chembl1075831

Structural Information

Molecular Formula
C75H96N10O9
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)CN[C@@H](CC8=CC=C(C=C8)O)CNCCC(=O)N)N)O
InChI
InChI=1S/C75H96N10O9/c76-59(35-51-1-17-67(86)18-2-51)43-79-61(37-53-5-21-69(88)22-6-53)45-81-63(39-55-9-25-71(90)26-10-55)47-83-65(41-57-13-29-73(92)30-14-57)49-85-66(42-58-15-31-74(93)32-16-58)50-84-64(40-56-11-27-72(91)28-12-56)48-82-62(38-54-7-23-70(89)24-8-54)46-80-60(44-78-34-33-75(77)94)36-52-3-19-68(87)20-4-52/h1-32,59-66,78-93H,33-50,76H2,(H2,77,94)/t59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
InChIKey
ZJFFUGMPMJEXSY-WGNYATJXSA-N
Compound name
3-[[(2S)-2-[[(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]-3-(4-hydroxyphenyl)propyl]amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1280.7362 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1281.7435 331.7
[M+Na]+ 1303.7254 338.9
[M-H]- 1279.7289 338.8
[M+NH4]+ 1298.7700 337.4
[M+K]+ 1319.6994 334.7
[M+H-H2O]+ 1263.7335 306.0
[M+HCOO]- 1325.7344 336.1
[M+CH3COO]- 1339.7501 336.8
[M+Na-2H]- 1301.7109 375.0
[M]+ 1280.7357 378.8
[M]- 1280.7367 378.8
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.