CID 3077331

134106-75-5

Structural Information

Molecular Formula
C29H31BrN4O8
SMILES
CC1=C(C2=C3C(CN(C3=CC(=C2N1)OC(=O)N(C)C)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CBr)C(=O)OC
InChI
InChI=1S/C29H31BrN4O8/c1-13-20(28(36)41-7)22-21-15(11-30)12-34(17(21)10-18(24(22)31-13)42-29(37)33(2)3)27(35)16-8-14-9-19(38-4)25(39-5)26(40-6)23(14)32-16/h8-10,15,31-32H,11-12H2,1-7H3
InChIKey
JILNPPDAXLHKAM-UHFFFAOYSA-N
Compound name
methyl 8-(bromomethyl)-4-(dimethylcarbamoyloxy)-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.1325 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.13978 241.3
[M+Na]+ 665.12172 250.0
[M-H]- 641.12522 250.7
[M+NH4]+ 660.16632 250.0
[M+K]+ 681.09566 242.8
[M+H-H2O]+ 625.12976 240.6
[M+HCOO]- 687.13070 253.8
[M+CH3COO]- 701.14635 262.1
[M+Na-2H]- 663.10717 235.1
[M]+ 642.13195 270.9
[M]- 642.13305 270.9
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.