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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.