CID 171779

66327-55-7

Structural Information

Molecular Formula
C27H26O7S2
SMILES
CCC(C)C1=C(C=CC2=C1C=C(C=C2)CC3=C(C=CC(=C3)S(=O)(=O)C4=CC=C(C=C4)O)O)S(=O)(=O)O
InChI
InChI=1S/C27H26O7S2/c1-3-17(2)27-24-15-18(4-5-19(24)6-13-26(27)36(32,33)34)14-20-16-23(11-12-25(20)29)35(30,31)22-9-7-21(28)8-10-22/h4-13,15-17,28-29H,3,14H2,1-2H3,(H,32,33,34)
InChIKey
INMIXJRMQMTRKF-UHFFFAOYSA-N
Compound name
1-butan-2-yl-7-[[2-hydroxy-5-(4-hydroxyphenyl)sulfonylphenyl]methyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.112 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.11928 219.0
[M+Na]+ 549.10122 231.4
[M+NH4]+ 544.14582 223.5
[M+K]+ 565.07516 222.9
[M-H]- 525.10472 221.8
[M+Na-2H]- 547.08667 225.7
[M]+ 526.11145 222.6
[M]- 526.11255 222.6
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.