PubChemLite - Dtxsid60889313 (C30H58N4O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)NCC(C)CCCNC(=S)C(=S)NCCCC(C)CNC(=O)CCCCCCC

InChI

InChI=1S/C30H58N4O2S2/c1-5-7-9-11-13-19-27(35)33-23-25(3)17-15-21-31-29(37)30(38)32-22-16-18-26(4)24-34-28(36)20-14-12-10-8-6-2/h25-26H,5-24H2,1-4H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)

InChIKey

XQPKYBFCSMWRTL-UHFFFAOYSA-N

Compound name

N-[2-methyl-5-[[2-[[4-methyl-5-(octanoylamino)pentyl]amino]-2-sulfanylideneethanethioyl]amino]pentyl]octanamide

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]+	571.40743	269.4
[M+Na]+	593.38937	279.0
[M-H]-	569.39287	263.5
[M+NH4]+	588.43397	270.6
[M+K]+	609.36331	277.8
[M+H-H2O]+	553.39741	234.2
[M+HCOO]-	615.39835	258.6
[M+CH3COO]-	629.41400	266.4
[M+Na-2H]-	591.37482	254.4
[M]+	570.39960	262.1
[M]-	570.40070	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.40743

269.4

[M+Na]+

593.38937

279.0

[M-H]-

569.39287

263.5

[M+NH4]+

588.43397

270.6

[M+K]+

609.36331

277.8

[M+H-H2O]+

553.39741

234.2

[M+HCOO]-

615.39835

258.6

[M+CH3COO]-

629.41400

266.4

[M+Na-2H]-

591.37482

254.4

[M]+

570.39960

262.1

[M]-

570.40070

262.1

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

Dtxsid60889313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe