PubChemLite - Dtxsid001337684 (C46H68N2O6S)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCNC(=O)C2=CC(=CC(=C2)S(=O)O)C(=O)NCCCOC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C46H68N2O6S/c1-13-43(5,6)34-19-21-39(37(30-34)45(9,10)15-3)53-25-17-23-47-41(49)32-27-33(29-36(28-32)55(51)52)42(50)48-24-18-26-54-40-22-20-35(44(7,8)14-2)31-38(40)46(11,12)16-4/h19-22,27-31H,13-18,23-26H2,1-12H3,(H,47,49)(H,48,50)(H,51,52)

InChIKey

UPETWPXBOBKJEQ-UHFFFAOYSA-N

Compound name

3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfinic 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]+	777.48708	288.0
[M+Na]+	799.46902	283.1
[M-H]-	775.47252	292.3
[M+NH4]+	794.51362	256.4
[M+K]+	815.44296	280.6
[M+H-H2O]+	759.47706	276.7
[M+HCOO]-	821.47800	262.9
[M+CH3COO]-	835.49365	300.7
[M+Na-2H]-	797.45447	283.7
[M]+	776.47925	298.1
[M]-	776.48035	298.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.48708

288.0

[M+Na]+

799.46902

283.1

[M-H]-

775.47252

292.3

[M+NH4]+

794.51362

256.4

[M+K]+

815.44296

280.6

[M+H-H2O]+

759.47706

276.7

[M+HCOO]-

821.47800

262.9

[M+CH3COO]-

835.49365

300.7

[M+Na-2H]-

797.45447

283.7

[M]+

776.47925

298.1

[M]-

776.48035

298.1

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

Dtxsid001337684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe