PubChemLite - 2407442-47-9 (C35H67NO15S2)

Structural Information

Molecular Formula

SMILES

C1CSSC1CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O

InChI

InChI=1S/C35H67NO15S2/c37-34(4-2-1-3-33-6-32-52-53-33)36-7-9-41-11-13-43-15-17-45-19-21-47-23-25-49-27-29-51-31-30-50-28-26-48-24-22-46-20-18-44-16-14-42-12-10-40-8-5-35(38)39/h33H,1-32H2,(H,36,37)(H,38,39)

InChIKey

KTDABPXYRAJNFQ-UHFFFAOYSA-N

Compound name

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic 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]+	806.40248	312.0
[M+Na]+	828.38442	310.4
[M-H]-	804.38792	298.8
[M+NH4]+	823.42902	316.6
[M+K]+	844.35836	308.2
[M+H-H2O]+	788.39246	312.0
[M+HCOO]-	850.39340	314.6
[M+CH3COO]-	864.40905	281.7
[M+Na-2H]-	826.36987	287.0
[M]+	805.39465	314.9
[M]-	805.39575	314.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

806.40248

312.0

[M+Na]+

828.38442

310.4

[M-H]-

804.38792

298.8

[M+NH4]+

823.42902

316.6

[M+K]+

844.35836

308.2

[M+H-H2O]+

788.39246

312.0

[M+HCOO]-

850.39340

314.6

[M+CH3COO]-

864.40905

281.7

[M+Na-2H]-

826.36987

287.0

[M]+

805.39465

314.9

[M]-

805.39575

314.9

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

2407442-47-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe