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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.