CID 392209

Nsc692342

Structural Information

Molecular Formula
C28H30N4O6
SMILES
CC(=O)NC(CC1=C(NC2=CC=CC=C21)C3=C(C4=CC=CC=C4N3)CC(C(=O)OC)NC(=O)C)C(=O)OC
InChI
InChI=1S/C28H30N4O6/c1-15(33)29-23(27(35)37-3)13-19-17-9-5-7-11-21(17)31-25(19)26-20(18-10-6-8-12-22(18)32-26)14-24(28(36)38-4)30-16(2)34/h5-12,23-24,31-32H,13-14H2,1-4H3,(H,29,33)(H,30,34)
InChIKey
VUINVNYAWNOGJG-UHFFFAOYSA-N
Compound name
methyl 2-acetamido-3-[2-[3-(2-acetamido-3-methoxy-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

518.21655 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.22383 223.3
[M+Na]+ 541.20577 225.9
[M-H]- 517.20927 227.7
[M+NH4]+ 536.25037 229.5
[M+K]+ 557.17971 223.2
[M+H-H2O]+ 501.21381 214.9
[M+HCOO]- 563.21475 238.7
[M+CH3COO]- 577.23040 246.6
[M+Na-2H]- 539.19122 219.2
[M]+ 518.21600 228.4
[M]- 518.21710 228.4
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.