CID 391699

Nsc691244

Structural Information

Molecular Formula
C25H22ClN3O6
SMILES
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CC(C4=C3C=C(C5=CC=CC=C54)[N+](=O)[O-])CCl)OC)OC
InChI
InChI=1S/C25H22ClN3O6/c1-33-20-9-13-8-17(27-22(13)24(35-3)23(20)34-2)25(30)28-12-14(11-26)21-16-7-5-4-6-15(16)18(29(31)32)10-19(21)28/h4-10,14,27H,11-12H2,1-3H3
InChIKey
HVXXVNCXGUXSCQ-UHFFFAOYSA-N
Compound name
[1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

495.11972 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.12700 218.2
[M+Na]+ 518.10894 225.7
[M-H]- 494.11244 224.9
[M+NH4]+ 513.15354 228.2
[M+K]+ 534.08288 216.2
[M+H-H2O]+ 478.11698 214.3
[M+HCOO]- 540.11792 230.5
[M+CH3COO]- 554.13357 233.0
[M+Na-2H]- 516.09439 218.8
[M]+ 495.11917 225.5
[M]- 495.12027 225.5
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.