PubChemLite - 70942-37-9 (C27H31N2O4SSe)

Structural Information

Molecular Formula

SMILES

CC/C(=C\C1=[N+](C2=C([Se]1)C=CC(=C2)OC)CC)/C=C\3/N(C4=C(S3)C=C(C(=C4)C)OC)CCC(=O)O

InChI

InChI=1S/C27H30N2O4SSe/c1-6-18(14-26-28(7-2)21-15-19(32-4)8-9-24(21)35-26)13-25-29(11-10-27(30)31)20-12-17(3)22(33-5)16-23(20)34-25/h8-9,12-16H,6-7,10-11H2,1-5H3/p+1

InChIKey

QXLNSOVDWPPVPC-UHFFFAOYSA-O

Compound name

3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)methylidene]butylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]propanoic 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]+	560.12428	238.1
[M+Na]+	582.10622	245.0
[M-H]-	558.10972	243.2
[M+NH4]+	577.15082	247.8
[M+K]+	598.08016	232.5
[M+H-H2O]+	542.11426	232.9
[M+HCOO]-	604.11520	247.8
[M+CH3COO]-	618.13085	234.4
[M+Na-2H]-	580.09167	232.0
[M]+	559.11645	246.0
[M]-	559.11755	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.12428

238.1

[M+Na]+

582.10622

245.0

[M-H]-

558.10972

243.2

[M+NH4]+

577.15082

247.8

[M+K]+

598.08016

232.5

[M+H-H2O]+

542.11426

232.9

[M+HCOO]-

604.11520

247.8

[M+CH3COO]-

618.13085

234.4

[M+Na-2H]-

580.09167

232.0

[M]+

559.11645

246.0

[M]-

559.11755

246.0

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

70942-37-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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