PubChemLite - Rd46250 (C29H43NO3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC/C(=C\1/C(=O)N(C(=S)S1)CC(=O)O)/C2=CC=CC=C2

InChI

InChI=1S/C29H43NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(24-20-17-16-18-21-24)27-28(33)30(23-26(31)32)29(34)35-27/h16-18,20-21H,2-15,19,22-23H2,1H3,(H,31,32)/b27-25+

InChIKey

ICLJHOWFBIKPDB-IMVLJIQESA-N

Compound name

2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-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]+	518.27571	228.6
[M+Na]+	540.25765	229.1
[M-H]-	516.26115	229.3
[M+NH4]+	535.30225	235.2
[M+K]+	556.23159	219.9
[M+H-H2O]+	500.26569	220.1
[M+HCOO]-	562.26663	232.0
[M+CH3COO]-	576.28228	241.3
[M+Na-2H]-	538.24310	217.3
[M]+	517.26788	234.1
[M]-	517.26898	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.27571

228.6

[M+Na]+

540.25765

229.1

[M-H]-

516.26115

229.3

[M+NH4]+

535.30225

235.2

[M+K]+

556.23159

219.9

[M+H-H2O]+

500.26569

220.1

[M+HCOO]-

562.26663

232.0

[M+CH3COO]-

576.28228

241.3

[M+Na-2H]-

538.24310

217.3

[M]+

517.26788

234.1

[M]-

517.26898

234.1

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

Rd46250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe