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

0
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

No patent data available for this compound.