CID 392240

Nsc692373

Structural Information

Molecular Formula
C34H40N6O8
SMILES
CCOC(=O)C(CC1=C(NC2=CC=CC=C21)C3=C(C4=CC=CC=C4N3)CC(C(=O)OCC)NC(=O)CNC(=O)C)NC(=O)CNC(=O)C
InChI
InChI=1S/C34H40N6O8/c1-5-47-33(45)27(37-29(43)17-35-19(3)41)15-23-21-11-7-9-13-25(21)39-31(23)32-24(22-12-8-10-14-26(22)40-32)16-28(34(46)48-6-2)38-30(44)18-36-20(4)42/h7-14,27-28,39-40H,5-6,15-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)
InChIKey
SUHCFADRDOCQQT-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-acetamidoacetyl)amino]-3-[2-[3-[2-[(2-acetamidoacetyl)amino]-3-ethoxy-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.2908 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.29808 244.5
[M+Na]+ 683.28002 249.4
[M-H]- 659.28352 246.2
[M+NH4]+ 678.32462 248.2
[M+K]+ 699.25396 246.4
[M+H-H2O]+ 643.28806 242.7
[M+HCOO]- 705.28900 249.3
[M+CH3COO]- 719.30465 277.9
[M+Na-2H]- 681.26547 261.8
[M]+ 660.29025 279.3
[M]- 660.29135 279.3
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.