CID 3104873

114747-44-3

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2N(C13C=NC4=C(O3)C=C(C5=CC=CC=C54)N6CCC7=CC=CC=C76)C)C

InChI

InChI=1S/C30H27N3O/c1-29(2)23-13-7-9-15-25(23)32(3)30(29)19-31-28-22-12-6-5-11-21(22)26(18-27(28)34-30)33-17-16-20-10-4-8-14-24(20)33/h4-15,18-19H,16-17H2,1-3H3

InChIKey

PITZBBWQUBGWTD-UHFFFAOYSA-N

Compound name

6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

Related CIDs

2D Structure

2
Annotation Hits: 0
References: 25
Patents: 445.21542 Da
Monoisotopic Mass: 6.8
XlogP (predicted)

Profile

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]+	446.22270	212.6
[M+Na]+	468.20464	223.5
[M-H]-	444.20814	222.0
[M+NH4]+	463.24924	227.5
[M+K]+	484.17858	214.8
[M+H-H2O]+	428.21268	198.4
[M+HCOO]-	490.21362	223.4
[M+CH3COO]-	504.22927	220.8
[M+Na-2H]-	466.19009	212.1
[M]+	445.21487	212.9
[M]-	445.21597	212.9

Literature stripe

Patent stripe