PubChemLite - 609795-50-8 (C25H32N2O4S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)O)/SC1=S

InChI

InChI=1S/C25H32N2O4S2/c1-2-3-4-5-6-7-8-9-10-13-16-26-24(31)22(33-25(26)32)21-18-14-11-12-15-19(18)27(23(21)30)17-20(28)29/h11-12,14-15H,2-10,13,16-17H2,1H3,(H,28,29)/b22-21-

InChIKey

QWTZMZTVAHCNML-DQRAZIAOSA-N

Compound name

2-[(3Z)-3-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetic 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]+	489.18764	218.9
[M+Na]+	511.16958	224.4
[M-H]-	487.17308	221.3
[M+NH4]+	506.21418	229.0
[M+K]+	527.14352	216.3
[M+H-H2O]+	471.17762	213.1
[M+HCOO]-	533.17856	223.2
[M+CH3COO]-	547.19421	235.0
[M+Na-2H]-	509.15503	208.7
[M]+	488.17981	224.9
[M]-	488.18091	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.18764

218.9

[M+Na]+

511.16958

224.4

[M-H]-

487.17308

221.3

[M+NH4]+

506.21418

229.0

[M+K]+

527.14352

216.3

[M+H-H2O]+

471.17762

213.1

[M+HCOO]-

533.17856

223.2

[M+CH3COO]-

547.19421

235.0

[M+Na-2H]-

509.15503

208.7

[M]+

488.17981

224.9

[M]-

488.18091

224.9

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

609795-50-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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