CID 392734

Nsc693540

Structural Information

Molecular Formula
C24H21ClN4O2
SMILES
CC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)N3CC(C4=C3C=C(C5=CC=CC=C54)N)CCl
InChI
InChI=1S/C24H21ClN4O2/c1-13(30)27-16-6-7-20-14(8-16)9-21(28-20)24(31)29-12-15(11-25)23-18-5-3-2-4-17(18)19(26)10-22(23)29/h2-10,15,28H,11-12,26H2,1H3,(H,27,30)
InChIKey
FZNXAZLPNZVWBS-UHFFFAOYSA-N
Compound name
N-[2-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

432.1353 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14258 203.4
[M+Na]+ 455.12452 212.6
[M-H]- 431.12802 209.7
[M+NH4]+ 450.16912 216.6
[M+K]+ 471.09846 204.2
[M+H-H2O]+ 415.13256 195.6
[M+HCOO]- 477.13350 216.4
[M+CH3COO]- 491.14915 212.1
[M+Na-2H]- 453.10997 202.4
[M]+ 432.13475 205.9
[M]- 432.13585 205.9
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