CID 145865729

Ns00076480

Structural Information

Molecular Formula
C46H80O12S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(COCC(COC(=O)C(C)(C)C(C)C(C)(C)C)OCC(COC(=O)C(C)(C)C(C)C(C)(C)C)O)COC(=O)C(C)(C)C(C)C(C)(C)C
InChI
InChI=1S/C46H80O12S/c1-30-20-22-37(23-21-30)59(51,52)58-36(29-57-40(50)46(18,19)33(4)43(11,12)13)27-53-26-35(28-56-39(49)45(16,17)32(3)42(8,9)10)54-24-34(47)25-55-38(48)44(14,15)31(2)41(5,6)7/h20-23,31-36,47H,24-29H2,1-19H3
InChIKey
QBTZOZACJGWLIT-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-[1-[2-(4-methylphenyl)sulfonyloxy-3-(2,2,3,4,4-pentamethylpentanoyloxy)propoxy]-3-(2,2,3,4,4-pentamethylpentanoyloxy)propan-2-yl]oxypropyl] 2,2,3,4,4-pentamethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.53705 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.544326 273.0
[M+Na]+ 879.526268 275.3
[M-H]- 855.529774 285.9
[M+NH4]+ 874.570873 298.5
[M+K]+ 895.500208 289.2
[M+H-H2O]+ 839.534310 266.2
[M+HCOO]- 901.535251 268.6
[M+CH3COO]- 915.550901 299.3
[M+Na-2H]- 877.511716 260.5
[M]+ 856.53650142 292.8
[M]- 856.53759858 292.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.