CID 134816345

3-[3-[3-[3-[4-hexadecanoyloxybutyl-methyl-[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl-methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl-methyl-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid

Structural Information

Molecular Formula
C93H200O26S16Si7
SMILES
CCCCCCCCCCCCCCCC(=O)OCCCC[Si](C)(CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O)CCC[Si](C)(CCCSCCCS(=O)(=O)O)CCCSCCCS(=O)(=O)O
InChI
InChI=1S/C93H200O26S16Si7/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-46-93(94)119-47-22-23-72-136(2,81-40-87-141(7,89-42-83-137(3,73-32-56-120-48-24-64-128(95,96)97)74-33-57-121-49-25-65-129(98,99)100)90-43-84-138(4,75-34-58-122-50-26-66-130(101,102)103)76-35-59-123-51-27-67-131(104,105)106)82-41-88-142(8,91-44-85-139(5,77-36-60-124-52-28-68-132(107,108)109)78-37-61-125-53-29-69-133(110,111)112)92-45-86-140(6,79-38-62-126-54-30-70-134(113,114)115)80-39-63-127-55-31-71-135(116,117)118/h9-92H2,1-8H3,(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)
InChIKey
VADLKNGCLZITNA-UHFFFAOYSA-N
Compound name
3-[3-[3-[3-[4-hexadecanoyloxybutyl-methyl-[3-[methyl-bis[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl]silyl]propyl-methyl-[3-[methyl-bis[3-(3-sulfopropylsulfanyl)propyl]silyl]propyl]silyl]propyl-methyl-[3-(3-sulfopropylsulfanyl)propyl]silyl]propylsulfanyl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2440.8245 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2441.8318 279.8
[M+Na]+ 2463.8137 284.6
[M-H]- 2439.8172 281.8
[M+NH4]+ 2458.8583 282.2
[M+K]+ 2479.7877 280.2
[M+H-H2O]+ 2423.8218 280.5
[M+HCOO]- 2485.8227 282.9
[M+CH3COO]- 2499.8384 272.9
[M+Na-2H]- 2461.7992 289.3
[M]+ 2440.8240 287.9
[M]- 2440.8250 287.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.