PubChemLite - 6'-(dibutylamino)-3'-methyl-2'-(phenylamino)spiro(isobenzofuran-1(3h),9-(9h)-xanthen)-3-one (C35H36N2O3)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C

InChI

InChI=1S/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3

InChIKey

XAAILNNJDMIMON-UHFFFAOYSA-N

Compound name

2'-anilino-6'-(dibutylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-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]+	533.27988	236.4
[M+Na]+	555.26182	242.0
[M-H]-	531.26532	248.9
[M+NH4]+	550.30642	245.6
[M+K]+	571.23576	237.3
[M+H-H2O]+	515.26986	223.9
[M+HCOO]-	577.27080	252.0
[M+CH3COO]-	591.28645	243.2
[M+Na-2H]-	553.24727	237.3
[M]+	532.27205	240.9
[M]-	532.27315	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.27988

236.4

[M+Na]+

555.26182

242.0

[M-H]-

531.26532

248.9

[M+NH4]+

550.30642

245.6

[M+K]+

571.23576

237.3

[M+H-H2O]+

515.26986

223.9

[M+HCOO]-

577.27080

252.0

[M+CH3COO]-

591.28645

243.2

[M+Na-2H]-

553.24727

237.3

[M]+

532.27205

240.9

[M]-

532.27315

240.9

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

6'-(dibutylamino)-3'-methyl-2'-(phenylamino)spiro(isobenzofuran-1(3h),9-(9h)-xanthen)-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe