CID 16129787

Nsc668430

Structural Information

Molecular Formula
C94H92N16O11
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)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OC
InChI
InChI=1S/C94H92N16O11/c1-94(2,3)121-93(119)110-83(43-59-51-101-75-35-19-11-27-67(59)75)91(117)108-81(41-57-49-99-73-33-17-9-25-65(57)73)89(115)106-79(39-55-47-97-71-31-15-7-23-63(55)71)87(113)104-77(37-53-45-95-69-29-13-5-21-61(53)69)85(111)103-78(38-54-46-96-70-30-14-6-22-62(54)70)86(112)105-80(40-56-48-98-72-32-16-8-24-64(56)72)88(114)107-82(42-58-50-100-74-34-18-10-26-66(58)74)90(116)109-84(92(118)120-4)44-60-52-102-76-36-20-12-28-68(60)76/h5-36,45-52,77-84,95-102H,37-44H2,1-4H3,(H,103,111)(H,104,113)(H,105,112)(H,106,115)(H,107,114)(H,108,117)(H,109,116)(H,110,119)
InChIKey
BEGQRGLNBFOHCH-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-[[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]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1620.7131 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1621.7204 279.1
[M+Na]+ 1643.7023 290.3
[M-H]- 1619.7058 286.4
[M+NH4]+ 1638.7469 286.5
[M+K]+ 1659.6763 292.9
[M+H-H2O]+ 1603.7104 261.1
[M+HCOO]- 1665.7113 285.8
[M+CH3COO]- 1679.7270 286.7
[M+Na-2H]- 1641.6878 292.4
[M]+ 1620.7126 331.5
[M]- 1620.7136 331.5
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.