CID 44538018

Chembl1075824

Structural Information

Molecular Formula
C53H81N11O4
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](CN[C@@H](CCCCN)CN[C@@H](CC3=CC=C(C=C3)O)CN[C@@H](CCCCN)CN[C@@H](CC4=CC=C(C=C4)O)CNCCC(=O)N)NC[C@H](CC5=CC=C(C=C5)O)N
InChI
InChI=1S/C53H81N11O4/c54-24-5-3-7-43(34-62-45(33-58-26-23-53(57)68)28-39-13-19-49(66)20-14-39)60-36-46(29-40-15-21-50(67)22-16-40)63-35-44(8-4-6-25-55)61-37-47(30-41-31-64-52-10-2-1-9-51(41)52)59-32-42(56)27-38-11-17-48(65)18-12-38/h1-2,9-22,31,42-47,58-67H,3-8,23-30,32-37,54-56H2,(H2,57,68)/t42-,43-,44-,45-,46-,47-/m0/s1
InChIKey
WECZCZONCFRTLO-FQEQRRFLSA-N
Compound name
3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]amino]-3-(1H-indol-3-yl)propyl]amino]hexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]hexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

935.6473 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.65458 299.9
[M+Na]+ 958.63652 305.1
[M-H]- 934.64002 301.0
[M+NH4]+ 953.68112 304.1
[M+K]+ 974.61046 307.1
[M+H-H2O]+ 918.64456 276.8
[M+HCOO]- 980.64550 303.6
[M+CH3COO]- 994.66115 305.4
[M+Na-2H]- 956.62197 335.8
[M]+ 935.64675 345.0
[M]- 935.64785 345.0
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