CID 461803

Nsc672663

Structural Information

Molecular Formula
C63H82N8O12
SMILES
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC2(CCCC2)C(=O)OC)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=CC=C5)NC(=O)OCC6=CC=CC=C6)OC(C)(C)C
InChI
InChI=1S/C63H82N8O12/c1-41(82-61(2,3)4)52(57(76)68-50(37-43-26-14-10-15-27-43)56(75)71-63(58(77)80-8)33-21-22-34-63)70-53(72)48(32-20-23-35-64-59(78)83-62(5,6)7)66-55(74)51(38-45-39-65-47-31-19-18-30-46(45)47)67-54(73)49(36-42-24-12-9-13-25-42)69-60(79)81-40-44-28-16-11-17-29-44/h9-19,24-31,39,41,48-52,65H,20-23,32-38,40H2,1-8H3,(H,64,78)(H,66,74)(H,67,73)(H,68,76)(H,69,79)(H,70,72)(H,71,75)
InChIKey
BWWCPKRSUNJMJF-UHFFFAOYSA-N
Compound name
methyl 1-[[2-[[2-[[2-[[3-(1H-indol-3-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]cyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1142.6052 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1143.6125 314.1
[M+Na]+ 1165.5944 317.7
[M-H]- 1141.5979 323.7
[M+NH4]+ 1160.6390 319.1
[M+K]+ 1181.5684 312.3
[M+H-H2O]+ 1125.6025 286.7
[M+HCOO]- 1187.6034 318.4
[M+CH3COO]- 1201.6191 319.8
[M+Na-2H]- 1163.5799 346.0
[M]+ 1142.6047 360.5
[M]- 1142.6057 360.5
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.