CID 138462516

2410284-90-9

Structural Information

Molecular Formula
C56H52N8O8
SMILES
CN(C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)OC)O)C(=O)CN5CCN(CC5)CC(=O)N(C)C6=CC=C(C=C6)N=C(C7=CC=CC=C7)C8=C(NC9=C8C=CC(=C9)C(=O)OC)O
InChI
InChI=1S/C56H52N8O8/c1-61(41-21-17-39(18-22-41)57-51(35-11-7-5-8-12-35)49-43-25-15-37(55(69)71-3)31-45(43)59-53(49)67)47(65)33-63-27-29-64(30-28-63)34-48(66)62(2)42-23-19-40(20-24-42)58-52(36-13-9-6-10-14-36)50-44-26-16-38(56(70)72-4)32-46(44)60-54(50)68/h5-26,31-32,59-60,67-68H,27-30,33-34H2,1-4H3
InChIKey
PLIRRRZAHWLPON-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-3-[N-[4-[[2-[4-[2-[4-[[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylanilino]-2-oxoethyl]piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

964.3908 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.39808 271.4
[M+Na]+ 987.38002 281.9
[M-H]- 963.38352 275.8
[M+NH4]+ 982.42462 277.4
[M+K]+ 1003.3540 271.7
[M+H-H2O]+ 947.38806 248.1
[M+HCOO]- 1009.3890 277.9
[M+CH3COO]- 1023.4047 280.4
[M+Na-2H]- 985.36547 289.4
[M]+ 964.39025 320.8
[M]- 964.39135 320.8
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

patents stripe