CID 16129788

Nsc668431

Structural Information

Molecular Formula
C61H62N10O8
SMILES
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NC(CC9=CNC1=CC=CC=C19)C(=O)OC
InChI
InChI=1S/C61H62N10O8/c1-61(2,3)79-60(77)71-53(28-38-33-65-48-23-13-8-18-43(38)48)58(75)69-51(26-36-31-63-46-21-11-6-16-41(36)46)56(73)67-50(25-35-30-62-45-20-10-5-15-40(35)45)55(72)68-52(27-37-32-64-47-22-12-7-17-42(37)47)57(74)70-54(59(76)78-4)29-39-34-66-49-24-14-9-19-44(39)49/h5-24,30-34,50-54,62-66H,25-29H2,1-4H3,(H,67,73)(H,68,72)(H,69,75)(H,70,74)(H,71,77)
InChIKey
PIUPTGCHXDJEHM-UHFFFAOYSA-N
Compound name
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1062.4752 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.4825 273.0
[M+Na]+ 1085.4644 283.9
[M-H]- 1061.4679 279.1
[M+NH4]+ 1080.5090 280.1
[M+K]+ 1101.4384 284.8
[M+H-H2O]+ 1045.4725 250.6
[M+HCOO]- 1107.4734 280.0
[M+CH3COO]- 1121.4891 282.1
[M+Na-2H]- 1083.4499 281.8
[M]+ 1062.4747 326.3
[M]- 1062.4757 326.3
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.