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 219.9
[M+Na]+ 549.10122 225.4
[M-H]- 525.10472 225.3
[M+NH4]+ 544.14582 224.4
[M+K]+ 565.07516 219.1
[M+H-H2O]+ 509.10926 211.5
[M+HCOO]- 571.11020 223.7
[M+CH3COO]- 585.12585 236.6
[M+Na-2H]- 547.08667 222.4
[M]+ 526.11145 224.8
[M]- 526.11255 224.8
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.