CID 3076085

129953-19-1

Structural Information

Molecular Formula
C28H28BrN3O9
SMILES
CC(=O)OC1=C2C(=C3C(CN(C3=C1)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CBr)C(=O)C(N2)(C)C(=O)OC
InChI
InChI=1S/C28H28BrN3O9/c1-12(33)41-17-9-16-19(20-22(17)31-28(2,25(20)34)27(36)40-6)14(10-29)11-32(16)26(35)15-7-13-8-18(37-3)23(38-4)24(39-5)21(13)30-15/h7-9,14,30-31H,10-11H2,1-6H3
InChIKey
FHZABVWOHCBVED-UHFFFAOYSA-N
Compound name
methyl 4-acetyloxy-8-(bromomethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.1009 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.10818 246.8
[M+Na]+ 652.09012 245.6
[M+NH4]+ 647.13472 246.1
[M+K]+ 668.06406 251.3
[M-H]- 628.09362 243.4
[M+Na-2H]- 650.07557 240.7
[M]+ 629.10035 244.1
[M]- 629.10145 244.1
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.