PubChemLite - 5h,14bh-14a,14c-ethano-3h-[1,3]dioxolo[5,6]indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-13(14h)-one, 14-hydroxy-, (14r,14bs)- (C20H18N2O4)

Structural Information

Molecular Formula

SMILES

C1CC23[C@@H]4C15C=CCN4CC=C2C6=CC7=C(C=C6N3C(=O)[C@@H]5O)OCO7

InChI

InChI=1S/C20H18N2O4/c23-16-17(24)22-13-9-15-14(25-10-26-15)8-11(13)12-2-7-21-6-1-3-19(16)4-5-20(12,22)18(19)21/h1-3,8-9,16,18,23H,4-7,10H2/t16-,18-,19?,20?/m0/s1

InChIKey

ZBFUQTFEXPQKQZ-YUKKFIBKSA-N

Compound name

(2R,18S)-2-hydroxy-8,10-dioxa-4,17-diazaheptacyclo[15.4.3.01,18.04,19.05,13.07,11.014,19]tetracosa-5,7(11),12,14,22-pentaen-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	351.13393	171.3
[M+Na]+	373.11587	180.1
[M-H]-	349.11937	177.5
[M+NH4]+	368.16047	192.5
[M+K]+	389.08981	175.9
[M+H-H2O]+	333.12391	163.6
[M+HCOO]-	395.12485	178.9
[M+CH3COO]-	409.14050	181.4
[M+Na-2H]-	371.10132	172.4
[M]+	350.12610	172.1
[M]-	350.12720	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.13393

171.3

[M+Na]+

373.11587

180.1

[M-H]-

349.11937

177.5

[M+NH4]+

368.16047

192.5

[M+K]+

389.08981

175.9

[M+H-H2O]+

333.12391

163.6

[M+HCOO]-

395.12485

178.9

[M+CH3COO]-

409.14050

181.4

[M+Na-2H]-

371.10132

172.4

[M]+

350.12610

172.1

[M]-

350.12720

172.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5h,14bh-14a,14c-ethano-3h-[1,3]dioxolo[5,6]indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-13(14h)-one, 14-hydroxy-, (14r,14bs)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe