CID 3076088

129953-25-9

Structural Information

Molecular Formula
C38H48BrN3O9
SMILES
CCCCCCCCCCCC(=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/C38H48BrN3O9/c1-7-8-9-10-11-12-13-14-15-16-28(43)51-26-19-25-29(30-32(26)41-38(2,35(30)44)37(46)50-6)23(20-39)21-42(25)36(45)24-17-22-18-27(47-3)33(48-4)34(49-5)31(22)40-24/h17-19,23,40-41H,7-16,20-21H2,1-6H3
InChIKey
NURHDIOMNKFJIC-UHFFFAOYSA-N
Compound name
methyl 8-(bromomethyl)-4-dodecanoyloxy-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

769.2574 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.26468 287.3
[M+Na]+ 792.24662 284.2
[M+NH4]+ 787.29122 285.0
[M+K]+ 808.22056 287.7
[M-H]- 768.25012 283.6
[M+Na-2H]- 790.23207 278.8
[M]+ 769.25685 284.2
[M]- 769.25795 284.2
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.