CID 25077313

Nsc 93639

Structural Information

Molecular Formula
C64H81N11O15
SMILES
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C5CCCN5C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C64H81N11O15/c1-38(2)28-48(67-59(81)52(32-45-33-65-37-66-45)69-57(79)50(30-41-14-9-7-10-15-41)70-61(83)54-18-13-27-74(54)64(86)90-36-43-16-11-8-12-17-43)56(78)68-49(29-39(3)4)60(82)73-55(40(5)6)62(84)71-51(31-42-21-25-47(77)26-22-42)58(80)72-53(34-76)63(85)89-35-44-19-23-46(24-20-44)75(87)88/h7-12,14-17,19-26,33,37-40,48-55,76-77H,13,18,27-32,34-36H2,1-6H3,(H,65,66)(H,67,81)(H,68,78)(H,69,79)(H,70,83)(H,71,84)(H,72,80)(H,73,82)
InChIKey
UPCPEVFLAOPBDK-UHFFFAOYSA-N
Compound name
benzyl 2-[[1-[[1-[[1-[[1-[[1-[[1-[[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1243.5913 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1244.5986 318.7
[M+Na]+ 1266.5805 317.1
[M-H]- 1242.5840 329.1
[M+NH4]+ 1261.6251 322.9
[M+K]+ 1282.5545 314.2
[M+H-H2O]+ 1226.5886 291.1
[M+HCOO]- 1288.5895 321.7
[M+CH3COO]- 1302.6052 322.7
[M+Na-2H]- 1264.5660 359.2
[M]+ 1243.5908 373.3
[M]- 1243.5918 373.3
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.