PubChemLite - Schembl7483880 (C27H43N5O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCC2=CC=C(C=C2)S(=O)(=O)N

InChI

InChI=1S/C27H43N5O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(33)30-27-32-31-26(36-27)29-22-23-18-20-24(21-19-23)37(28,34)35/h9-10,18-21H,2-8,11-17,22H2,1H3,(H,29,31)(H2,28,34,35)(H,30,32,33)/b10-9+

InChIKey

JMJXIILHICHOBR-MDZDMXLPSA-N

Compound name

(E)-N-[5-[(4-sulfamoylphenyl)methylamino]-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]+	550.28804	230.7
[M+Na]+	572.26998	231.4
[M-H]-	548.27348	231.6
[M+NH4]+	567.31458	234.2
[M+K]+	588.24392	222.2
[M+H-H2O]+	532.27802	220.3
[M+HCOO]-	594.27896	239.6
[M+CH3COO]-	608.29461	252.3
[M+Na-2H]-	570.25543	227.4
[M]+	549.28021	236.4
[M]-	549.28131	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.28804

230.7

[M+Na]+

572.26998

231.4

[M-H]-

548.27348

231.6

[M+NH4]+

567.31458

234.2

[M+K]+

588.24392

222.2

[M+H-H2O]+

532.27802

220.3

[M+HCOO]-

594.27896

239.6

[M+CH3COO]-

608.29461

252.3

[M+Na-2H]-

570.25543

227.4

[M]+

549.28021

236.4

[M]-

549.28131

236.4

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

Schembl7483880

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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