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 297.1
[M+Na]+ 987.38002 305.5
[M+NH4]+ 982.42462 303.8
[M+K]+ 1003.3540 302.7
[M-H]- 963.38352 300.4
[M+Na-2H]- 985.36547 313.8
[M]+ 964.39025 302.8
[M]- 964.39135 302.8
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