PubChemLite - Dtxsid40415356 (C28H25N3O5)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CCC2=C(C3=C(C=C(C=C3)N(C)C)OC2=C1)C4=C(C=C(C=C4)N5C(=O)C=CC5=O)C(=O)O

InChI

InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)

InChIKey

KGFLZYXDJDOIEE-UHFFFAOYSA-N

Compound name

2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid

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]+	484.18668	217.5
[M+Na]+	506.16862	223.9
[M-H]-	482.17212	230.0
[M+NH4]+	501.21322	225.4
[M+K]+	522.14256	221.8
[M+H-H2O]+	466.17666	206.9
[M+HCOO]-	528.17760	234.5
[M+CH3COO]-	542.19325	252.3
[M+Na-2H]-	504.15407	215.3
[M]+	483.17885	221.8
[M]-	483.17995	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.18668

217.5

[M+Na]+

506.16862

223.9

[M-H]-

482.17212

230.0

[M+NH4]+

501.21322

225.4

[M+K]+

522.14256

221.8

[M+H-H2O]+

466.17666

206.9

[M+HCOO]-

528.17760

234.5

[M+CH3COO]-

542.19325

252.3

[M+Na-2H]-

504.15407

215.3

[M]+

483.17885

221.8

[M]-

483.17995

221.8

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

Dtxsid40415356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe