CID 387489

6-amino-3-(chloromethyl)-1-((5,6,7-trimethoxyindol-2-yl)carbonyl)indoline

Structural Information

Molecular Formula
C21H22ClN3O4
SMILES
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CC(C4=C3C=C(C=C4)N)CCl)OC)OC
InChI
InChI=1S/C21H22ClN3O4/c1-27-17-7-11-6-15(24-18(11)20(29-3)19(17)28-2)21(26)25-10-12(9-22)14-5-4-13(23)8-16(14)25/h4-8,12,24H,9-10,23H2,1-3H3
InChIKey
FDRIUJFXAJREQP-UHFFFAOYSA-N
Compound name
[6-amino-3-(chloromethyl)-2,3-dihydroindol-1-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

415.12988 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13716 198.8
[M+Na]+ 438.11910 209.5
[M-H]- 414.12260 204.7
[M+NH4]+ 433.16370 212.7
[M+K]+ 454.09304 203.3
[M+H-H2O]+ 398.12714 191.6
[M+HCOO]- 460.12808 213.3
[M+CH3COO]- 474.14373 208.8
[M+Na-2H]- 436.10455 196.5
[M]+ 415.12933 206.4
[M]- 415.13043 206.4
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.