PubChemLite - 28279-27-8 (C39H38N4O5S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=C2C(=O)N(C(=O)N(C2=O)CCOC)CCOC)C=C3N(C4=C(S3)C=CC5=CC=CC=C54)CC)SC6=C1C7=CC=CC=C7C=C6

InChI

InChI=1S/C39H38N4O5S2/c1-5-40-32(49-30-17-15-25-11-7-9-13-28(25)35(30)40)23-27(34-37(44)42(19-21-47-3)39(46)43(38(34)45)20-22-48-4)24-33-41(6-2)36-29-14-10-8-12-26(29)16-18-31(36)50-33/h7-18,23-24H,5-6,19-22H2,1-4H3

InChIKey

RHJUONUPJMTLGP-UHFFFAOYSA-N

Compound name

5-[1,3-bis(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-1,3-bis(2-methoxyethyl)-1,3-diazinane-2,4,6-trione

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]+	707.23561	268.8
[M+Na]+	729.21755	274.7
[M-H]-	705.22105	274.9
[M+NH4]+	724.26215	270.0
[M+K]+	745.19149	265.9
[M+H-H2O]+	689.22559	260.5
[M+HCOO]-	751.22653	266.8
[M+CH3COO]-	765.24218	270.6
[M+Na-2H]-	727.20300	260.1
[M]+	706.22778	276.3
[M]-	706.22888	276.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.23561

268.8

[M+Na]+

729.21755

274.7

[M-H]-

705.22105

274.9

[M+NH4]+

724.26215

270.0

[M+K]+

745.19149

265.9

[M+H-H2O]+

689.22559

260.5

[M+HCOO]-

751.22653

266.8

[M+CH3COO]-

765.24218

270.6

[M+Na-2H]-

727.20300

260.1

[M]+

706.22778

276.3

[M]-

706.22888

276.3

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

28279-27-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe