CID 9825161

Centanamycin

Structural Information

Molecular Formula
C24H24ClN3O4
SMILES
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)NC3=C(C4=CC=CC=C4C(=C3)N)CCCl)OC)OC
InChI
InChI=1S/C24H24ClN3O4/c1-30-20-11-13-10-19(27-21(13)23(32-3)22(20)31-2)24(29)28-18-12-17(26)15-7-5-4-6-14(15)16(18)8-9-25/h4-7,10-12,27H,8-9,26H2,1-3H3,(H,28,29)
InChIKey
MNFPZBOQEWMBOK-UHFFFAOYSA-N
Compound name
N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

761
Patents

453.14554 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.15282 209.6
[M+Na]+ 476.13476 223.7
[M+NH4]+ 471.17936 216.0
[M+K]+ 492.10870 217.4
[M-H]- 452.13826 214.1
[M+Na-2H]- 474.12021 214.3
[M]+ 453.14499 213.1
[M]- 453.14609 213.1
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