PubChemLite - Schembl7481818 (C29H44N4OS)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NC2CCC3=CC=CC=C23

InChI

InChI=1S/C29H44N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27(34)31-29-33-32-28(35-29)30-26-23-22-24-19-17-18-20-25(24)26/h9-10,17-20,26H,2-8,11-16,21-23H2,1H3,(H,30,32)(H,31,33,34)/b10-9+

InChIKey

FYCLVZMUQJKIDM-MDZDMXLPSA-N

Compound name

(E)-N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide

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]+	497.33086	225.6
[M+Na]+	519.31280	226.5
[M-H]-	495.31630	228.3
[M+NH4]+	514.35740	234.6
[M+K]+	535.28674	218.7
[M+H-H2O]+	479.32084	215.4
[M+HCOO]-	541.32178	239.1
[M+CH3COO]-	555.33743	244.7
[M+Na-2H]-	517.29825	219.8
[M]+	496.32303	231.0
[M]-	496.32413	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.33086

225.6

[M+Na]+

519.31280

226.5

[M-H]-

495.31630

228.3

[M+NH4]+

514.35740

234.6

[M+K]+

535.28674

218.7

[M+H-H2O]+

479.32084

215.4

[M+HCOO]-

541.32178

239.1

[M+CH3COO]-

555.33743

244.7

[M+Na-2H]-

517.29825

219.8

[M]+

496.32303

231.0

[M]-

496.32413

231.0

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

Schembl7481818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe