CID 381617

Nsc668434

Structural Information

Molecular Formula
C50H52N8O7
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)OC
InChI
InChI=1S/C50H52N8O7/c1-50(2,3)65-49(63)58-43(23-31-27-53-39-19-11-7-15-35(31)39)47(61)56-41(21-29-25-51-37-17-9-5-13-33(29)37)45(59)55-42(22-30-26-52-38-18-10-6-14-34(30)38)46(60)57-44(48(62)64-4)24-32-28-54-40-20-12-8-16-36(32)40/h5-20,25-28,41-44,51-54H,21-24H2,1-4H3,(H,55,59)(H,56,61)(H,57,60)(H,58,63)
InChIKey
WSWCFISTZZYDRQ-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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

876.3959 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.40318 259.7
[M+Na]+ 899.38512 269.7
[M-H]- 875.38862 264.2
[M+NH4]+ 894.42972 265.9
[M+K]+ 915.35906 269.2
[M+H-H2O]+ 859.39316 237.4
[M+HCOO]- 921.39410 266.4
[M+CH3COO]- 935.40975 269.1
[M+Na-2H]- 897.37057 268.0
[M]+ 876.39535 307.1
[M]- 876.39645 307.1
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.