CID 44145532

75908-83-7

Structural Information

Molecular Formula
C28H42O7S2
SMILES
CC(C)(C)CC(C)(C)C1=C(C=CC=C1S(=O)(=O)O)OC2=C(C(=CC=C2)S(=O)(=O)O)C(C)(C)CC(C)(C)C
InChI
InChI=1S/C28H42O7S2/c1-25(2,3)17-27(7,8)23-19(13-11-15-21(23)36(29,30)31)35-20-14-12-16-22(37(32,33)34)24(20)28(9,10)18-26(4,5)6/h11-16H,17-18H2,1-10H3,(H,29,30,31)(H,32,33,34)
InChIKey
JTIURIVWVLIGDK-UHFFFAOYSA-N
Compound name
3-[3-sulfo-2-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

554.2372 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.24448 224.4
[M+Na]+ 577.22642 226.7
[M-H]- 553.22992 226.4
[M+NH4]+ 572.27102 228.1
[M+K]+ 593.20036 223.4
[M+H-H2O]+ 537.23446 217.2
[M+HCOO]- 599.23540 223.9
[M+CH3COO]- 613.25105 243.6
[M+Na-2H]- 575.21187 230.3
[M]+ 554.23665 232.0
[M]- 554.23775 232.0
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.