CID 46878890

Chembl1075826

Structural Information

Molecular Formula
C69H92N10O8
SMILES
C[C@@H](CN[C@@H](CC1=CC=C(C=C1)O)CN[C@@H](CC2=CC=C(C=C2)O)CN[C@@H](CC3=CC=C(C=C3)O)CNCCC(=O)N)NC[C@H](CC4=CC=C(C=C4)O)NC[C@H](CC5=CC=C(C=C5)O)NC[C@H](CC6=CC=C(C=C6)O)NC[C@H](CC7=CC=C(C=C7)O)N
InChI
InChI=1S/C69H92N10O8/c1-47(39-74-58(35-51-8-22-65(83)23-9-51)43-78-60(37-53-12-26-67(85)27-13-53)45-76-56(41-72-31-30-69(71)87)33-49-4-18-63(81)19-5-49)73-42-57(34-50-6-20-64(82)21-7-50)77-46-61(38-54-14-28-68(86)29-15-54)79-44-59(36-52-10-24-66(84)25-11-52)75-40-55(70)32-48-2-16-62(80)17-3-48/h2-29,47,55-61,72-86H,30-46,70H2,1H3,(H2,71,87)/t47-,55-,56-,57-,58-,59-,60-,61-/m0/s1
InChIKey
WSONMTCNJYXQRC-WNEVREAVSA-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]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

1188.71 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1189.7173 328.2
[M+Na]+ 1211.6992 334.6
[M-H]- 1187.7027 334.4
[M+NH4]+ 1206.7438 333.5
[M+K]+ 1227.6732 331.0
[M+H-H2O]+ 1171.7073 302.7
[M+HCOO]- 1233.7082 332.4
[M+CH3COO]- 1247.7239 333.3
[M+Na-2H]- 1209.6847 371.5
[M]+ 1188.7095 375.7
[M]- 1188.7105 375.7
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