PubChemLite - 38407-79-3 (C31H44N4O5S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)CSC2=NN=NN2C3=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C31H44N4O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-40-29-22-21-26(24-30(29)42(37,38)39)28(36)25-41-31-32-33-34-35(31)27-19-16-15-17-20-27/h15-17,19-22,24H,2-14,18,23,25H2,1H3,(H,37,38,39)

InChIKey

DTIQUXHSHTXVAX-UHFFFAOYSA-N

Compound name

2-hexadecoxy-5-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzenesulfonic 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]+	617.28258	245.6
[M+Na]+	639.26452	247.9
[M-H]-	615.26802	246.9
[M+NH4]+	634.30912	243.9
[M+K]+	655.23846	239.2
[M+H-H2O]+	599.27256	234.7
[M+HCOO]-	661.27350	249.0
[M+CH3COO]-	675.28915	254.3
[M+Na-2H]-	637.24997	240.6
[M]+	616.27475	255.9
[M]-	616.27585	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.28258

245.6

[M+Na]+

639.26452

247.9

[M-H]-

615.26802

246.9

[M+NH4]+

634.30912

243.9

[M+K]+

655.23846

239.2

[M+H-H2O]+

599.27256

234.7

[M+HCOO]-

661.27350

249.0

[M+CH3COO]-

675.28915

254.3

[M+Na-2H]-

637.24997

240.6

[M]+

616.27475

255.9

[M]-

616.27585

255.9

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

38407-79-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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