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

literature stripe

Patent stripe

patents stripe